Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1094006

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-1094006
  • 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: ['Zn', 'Ga', 'S']
  • Chemical System: Ga-S-Zn
  • Density: 3.6928755213667217
  • Atomic Density: 0.04673254384990133
  • Unit Cell Volume: 149.78855040468292
  • Molar Volume: 12.886396211047938
  • Full Formula: Zn1 Ga2 S4
  • Reduced Formula: Zn(GaS2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -29.98430673
  • Final energy per atom: -4.28347239
  • 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.