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  1. Third-Parties
  2. MatprojStructure
  3. mp-1191059

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-1191059
  • 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: 21
  • Number of elements: 3
  • Element list: ['Zr', 'B', 'H']
  • Chemical System: B-H-Zr
  • Density: 1.010208303701381
  • Atomic Density: 0.08483410123080493
  • Unit Cell Volume: 247.54196361279406
  • Molar Volume: 7.0987264232525895
  • Full Formula: Zr1 B4 H16
  • Reduced Formula: Zr(BH4)4
  • Formula Anonymous: AB4C16
  • Spacegroup Number: 215
  • Spacegroup Symbol: P-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -95.91247621
  • Final energy per atom: -4.5672607719047615
  • 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.