Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1235616

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-1235616
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 5
  • Element list: ['Li', 'Pr', 'Ta', 'Cl', 'O']
  • Chemical System: Cl-Li-O-Pr-Ta
  • Density: 6.685789920658499
  • Atomic Density: 0.06762355489670714
  • Unit Cell Volume: 207.02845364140586
  • Molar Volume: 8.905389208240578
  • Full Formula: Li1 Pr2 Ta2 Cl2 O7
  • Reduced Formula: LiPr2Ta2Cl2O7
  • Formula Anonymous: AB2C2D2E7
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -118.21562698
  • Final energy per atom: -8.443973355714286
  • 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.