Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-28507

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-28507
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 74
  • Number of elements: 3
  • Element list: ['La', 'Nb', 'S']
  • Chemical System: La-Nb-S
  • Density: 5.225383644209072
  • Atomic Density: 0.047195263589812506
  • Unit Cell Volume: 1567.9539507005427
  • Molar Volume: 12.760053238265902
  • Full Formula: La16 Nb14 S44
  • Reduced Formula: La8Nb7S22
  • Formula Anonymous: A7B8C22
  • Spacegroup Number: 37
  • Spacegroup Symbol: Ccc2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -554.51333368
  • Final energy per atom: -7.493423428108107
  • 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.