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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195647

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-1195647
  • 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: 44
  • Number of elements: 4
  • Element list: ['Na', 'Y', 'B', 'H']
  • Chemical System: B-H-Na-Y
  • Density: 1.1456016653587833
  • Atomic Density: 0.08862054023328365
  • Unit Cell Volume: 496.4988916133317
  • Molar Volume: 6.795423210180607
  • Full Formula: Na2 Y2 B8 H32
  • Reduced Formula: NaY(BH4)4
  • Formula Anonymous: ABC4D16
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -195.96716439
  • Final energy per atom: -4.453799190681818
  • 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.