Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1224931

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-1224931
  • 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: 34
  • Number of elements: 5
  • Element list: ['Ga', 'P', 'H', 'C', 'Cl']
  • Chemical System: C-Cl-Ga-H-P
  • Density: 1.2796828418156183
  • Atomic Density: 0.07148463137410942
  • Unit Cell Volume: 475.6267094959694
  • Molar Volume: 8.4243852758834
  • Full Formula: Ga2 P2 H22 C6 Cl2
  • Reduced Formula: GaPH11C3Cl
  • Formula Anonymous: ABCD3E11
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -160.19070041
  • Final energy per atom: -4.711491188529412
  • 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.