Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227266

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-1227266
  • 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: 24
  • Number of elements: 4
  • Element list: ['Ca', 'La', 'Ga', 'S']
  • Chemical System: Ca-Ga-La-S
  • Density: 3.4849049996016923
  • Atomic Density: 0.041109368353111964
  • Unit Cell Volume: 583.8085322510972
  • Molar Volume: 14.649071492104612
  • Full Formula: Ca2 La2 Ga6 S14
  • Reduced Formula: CaLaGa3S7
  • Formula Anonymous: ABC3D7
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -126.76690608
  • Final energy per atom: -5.28195442
  • 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.