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  1. Third-Parties
  2. MatprojStructure
  3. mp-706913

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-706913
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['Be', 'H', 'N', 'O']
  • Chemical System: Be-H-N-O
  • Density: 1.5750227792501839
  • Atomic Density: 0.09712413384633974
  • Unit Cell Volume: 432.43628886769045
  • Molar Volume: 6.200457622126794
  • Full Formula: Be2 H16 N4 O20
  • Reduced Formula: BeH8(NO5)2
  • Formula Anonymous: AB2C8D10
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -248.55256078000005
  • Final energy per atom: -5.917918113809525
  • 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.