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  1. Third-Parties
  2. MatprojStructure
  3. mp-23811

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-23811
  • 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: 36
  • Number of elements: 6
  • Element list: ['Ca', 'Ni', 'B', 'P', 'H', 'O']
  • Chemical System: B-Ca-H-Ni-O-P
  • Density: 3.0529008351490896
  • Atomic Density: 0.09891860879353923
  • Unit Cell Volume: 363.93556722111225
  • Molar Volume: 6.0879755927110555
  • Full Formula: Ca2 Ni2 B2 P4 H6 O20
  • Reduced Formula: CaNiBP2H3O10
  • Formula Anonymous: ABCD2E3F10
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -255.63908612
  • Final energy per atom: -7.1010857255555555
  • 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.