Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1251187

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-1251187
  • 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: 36
  • Number of elements: 5
  • Element list: ['Ca', 'Si', 'H', 'O', 'F']
  • Chemical System: Ca-F-H-O-Si
  • Density: 2.876518265582426
  • Atomic Density: 0.07414136424901006
  • Unit Cell Volume: 485.5589098561897
  • Molar Volume: 8.122511395628129
  • Full Formula: Ca10 Si4 H2 O18 F2
  • Reduced Formula: Ca5Si2HO9F
  • Formula Anonymous: ABC2D5E9
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -232.76809034
  • Final energy per atom: -6.465780287222222
  • 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.