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  1. Third-Parties
  2. MatprojStructure
  3. mp-1247806

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-1247806
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 192
  • Number of elements: 5
  • Element list: ['V', 'H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O-V
  • Density: 1.7129537445435332
  • Atomic Density: 0.0944910717145817
  • Unit Cell Volume: 2031.9380076453392
  • Molar Volume: 6.37323786335114
  • Full Formula: V16 H96 C16 N16 O48
  • Reduced Formula: VH6CNO3
  • Formula Anonymous: ABCD3E6
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -1187.61600665
  • Final energy per atom: -6.1855000346354165
  • 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.