Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203188

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-1203188
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 4
  • Element list: ['Ca', 'As', 'H', 'F']
  • Chemical System: As-Ca-F-H
  • Density: 2.8372997910653615
  • Atomic Density: 0.08415217102227067
  • Unit Cell Volume: 950.6587771672366
  • Molar Volume: 7.156251213538217
  • Full Formula: Ca8 As4 H16 F52
  • Reduced Formula: Ca2AsH4F13
  • Formula Anonymous: AB2C4D13
  • Spacegroup Number: 95
  • Spacegroup Symbol: P4_322
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -407.96290661
  • Final energy per atom: -5.099536332625
  • 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.