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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201885

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-1201885
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 146
  • Number of elements: 4
  • Element list: ['Mg', 'B', 'H', 'O']
  • Chemical System: B-H-Mg-O
  • Density: 1.7810407327996005
  • Atomic Density: 0.10268362275086157
  • Unit Cell Volume: 1421.8430952152491
  • Molar Volume: 5.864752916452268
  • Full Formula: Mg4 B24 H48 O70
  • Reduced Formula: Mg2B12H24O35
  • Formula Anonymous: A2B12C24D35
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -950.61617678
  • Final energy per atom: -6.511069703972603
  • 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.