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  1. Third-Parties
  2. MatprojStructure
  3. mp-1222231

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-1222231
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 47
  • Number of elements: 3
  • Element list: ['Mg', 'Nb', 'H']
  • Chemical System: H-Mg-Nb
  • Density: 2.0812109409249384
  • Atomic Density: 0.11030563765002556
  • Unit Cell Volume: 426.0888291958404
  • Molar Volume: 5.459504054640316
  • Full Formula: Mg13 Nb2 H32
  • Reduced Formula: Mg13(NbH16)2
  • Formula Anonymous: A2B13C32
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -159.61867387
  • Final energy per atom: -3.3961419972340425
  • 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.