Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1198120

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-1198120
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 5
  • Element list: ['Ca', 'Si', 'H', 'O', 'F']
  • Chemical System: Ca-F-H-O-Si
  • Density: 2.5485250188085247
  • Atomic Density: 0.098479080809569
  • Unit Cell Volume: 568.6486870068206
  • Molar Volume: 6.115147207400459
  • Full Formula: Ca4 Si4 H16 O8 F24
  • Reduced Formula: CaSiH4(OF3)2
  • Formula Anonymous: ABC2D4E6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -321.07655006
  • Final energy per atom: -5.733509822499999
  • 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.