Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1210981

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-1210981
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['La', 'P', 'Br']
  • Chemical System: Br-La-P
  • Density: 5.162078192307692
  • Atomic Density: 0.03165647991182421
  • Unit Cell Volume: 884.4950568727493
  • Molar Volume: 19.023406192899646
  • Full Formula: La12 P4 Br12
  • Reduced Formula: La3PBr3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 214
  • Spacegroup Symbol: I4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -156.10968382
  • Final energy per atom: -5.575345850714285
  • 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.