Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-4452

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-4452
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 3
  • Element list: ['Cd', 'Ga', 'S']
  • Chemical System: Cd-Ga-S
  • Density: 3.819597588998236
  • Atomic Density: 0.04235934734520461
  • Unit Cell Volume: 165.25278217707128
  • Molar Volume: 14.21679307502775
  • Full Formula: Cd1 Ga2 S4
  • Reduced Formula: Cd(GaS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 82
  • Spacegroup Symbol: I-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -30.33082459
  • Final energy per atom: -4.332974941428572
  • 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.