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  1. Third-Parties
  2. MatprojStructure
  3. mp-758868

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-758868
  • 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: 102
  • Number of elements: 5
  • Element list: ['Mg', 'B', 'P', 'H', 'O']
  • Chemical System: B-H-Mg-O-P
  • Density: 2.177275240036539
  • Atomic Density: 0.11137694874221347
  • Unit Cell Volume: 915.8088918029456
  • Molar Volume: 5.406990250683283
  • Full Formula: Mg6 B6 P6 H36 O48
  • Reduced Formula: MgBP(H3O4)2
  • Formula Anonymous: ABCD6E8
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -652.85407424
  • Final energy per atom: -6.400530139607843
  • 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.