Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-24436

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-24436
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 4
  • Element list: ['Ca', 'As', 'H', 'O']
  • Chemical System: As-Ca-H-O
  • Density: 2.866054252710497
  • Atomic Density: 0.08108613273047026
  • Unit Cell Volume: 961.9400675978894
  • Molar Volume: 7.4268442176389815
  • Full Formula: Ca10 As8 H20 O40
  • Reduced Formula: Ca5As4(HO2)10
  • Formula Anonymous: A4B5C10D20
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -487.42099912
  • Final energy per atom: -6.248987168205128
  • 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.