Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1192315

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-1192315
  • 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: 24
  • Number of elements: 4
  • Element list: ['La', 'Al', 'Fe', 'S']
  • Chemical System: Al-Fe-La-S
  • Density: 4.4286660650973815
  • Atomic Density: 0.0442046287294163
  • Unit Cell Volume: 542.9295684600789
  • Molar Volume: 13.623326183469384
  • Full Formula: La6 Al2 Fe2 S14
  • Reduced Formula: La3AlFeS7
  • Formula Anonymous: ABC3D7
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -158.7824956
  • Final energy per atom: -6.615937316666667
  • 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.