Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226976

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-1226976
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 4
  • Element list: ['Cd', 'Ga', 'Cu', 'S']
  • Chemical System: Cd-Cu-Ga-S
  • Density: 4.471012139038889
  • Atomic Density: 0.044289107167894144
  • Unit Cell Volume: 180.63132249817227
  • Molar Volume: 13.597340621861854
  • Full Formula: Cd2 Ga1 Cu1 S4
  • Reduced Formula: Cd2GaCuS4
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -31.78927595
  • Final energy per atom: -3.97365949375
  • 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.