Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1235195

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1235195
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 7
  • Element list: ['Ba', 'Sr', 'Li', 'Nd', 'Tl', 'Cu', 'O']
  • Chemical System: Ba-Cu-Li-Nd-O-Sr-Tl
  • Density: 6.090908900844873
  • Atomic Density: 0.06265540038667701
  • Unit Cell Volume: 223.44442639579634
  • Molar Volume: 9.611527055663894
  • Full Formula: Ba1 Sr1 Li1 Nd1 Tl1 Cu2 O7
  • Reduced Formula: BaSrLiNdTlCu2O7
  • Formula Anonymous: ABCDEF2G7
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -84.49172684999999
  • Final energy per atom: -6.035123346428571
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.