Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1214654

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-1214654
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['Ba', 'La', 'Nb', 'Cu', 'O']
  • Chemical System: Ba-Cu-La-Nb-O
  • Density: 6.458764595957471
  • Atomic Density: 0.07150365344134944
  • Unit Cell Volume: 391.58838258477067
  • Molar Volume: 8.42214414252222
  • Full Formula: Ba4 La2 Nb2 Cu4 O16
  • Reduced Formula: Ba2LaNb(CuO4)2
  • Formula Anonymous: ABC2D2E8
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -208.77956134
  • Final energy per atom: -7.456412905
  • 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.