Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1228185

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-1228185
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 197
  • Number of elements: 6
  • Element list: ['Ga', 'As', 'H', 'C', 'S', 'O']
  • Chemical System: As-C-Ga-H-O-S
  • Density: 1.8175719110411135
  • Atomic Density: 0.06257356913075189
  • Unit Cell Volume: 3148.2941238073636
  • Molar Volume: 9.624096633222747
  • Full Formula: Ga8 As16 H102 C32 S36 O3
  • Reduced Formula: Ga8As16H102C32(S12O)3
  • Formula Anonymous: A3B8C16D32E36F102
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -966.6830862
  • Final energy per atom: -4.90702074213198
  • 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.