Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203063

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-1203063
  • 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: 144
  • Number of elements: 5
  • Element list: ['As', 'P', 'H', 'Cl', 'F']
  • Chemical System: As-Cl-F-H-P
  • Density: 2.5077901149468995
  • Atomic Density: 0.05467803247950572
  • Unit Cell Volume: 2633.5987867517674
  • Molar Volume: 11.013821249433589
  • Full Formula: As16 P8 H8 Cl24 F88
  • Reduced Formula: As2PHCl3F11
  • Formula Anonymous: ABC2D3E11
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -657.60479141
  • Final energy per atom: -4.566699940347222
  • 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.