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  1. Third-Parties
  2. MatprojStructure
  3. mp-685459

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-685459
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 117
  • Number of elements: 3
  • Element list: ['Na', 'Be', 'H']
  • Chemical System: Be-H-Na
  • Density: 1.1814110707977614
  • Atomic Density: 0.060975404956488136
  • Unit Cell Volume: 1918.8064447212912
  • Molar Volume: 9.876344018210919
  • Full Formula: Na48 Be24 H45
  • Reduced Formula: Na16Be8H15
  • Formula Anonymous: A8B15C16
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -294.68486703
  • Final energy per atom: -2.5186740771794875
  • 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.