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  1. Third-Parties
  2. MatprojStructure
  3. mp-744840

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-744840
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 136
  • Number of elements: 4
  • Element list: ['Zr', 'H', 'N', 'F']
  • Chemical System: F-H-N-Zr
  • Density: 2.045815506209291
  • Atomic Density: 0.08680096553498269
  • Unit Cell Volume: 1566.8028478921588
  • Molar Volume: 6.937873009687831
  • Full Formula: Zr8 H64 N16 F48
  • Reduced Formula: ZrH8(NF3)2
  • Formula Anonymous: AB2C6D8
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -743.35368101
  • Final energy per atom: -5.465835889779411
  • 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.