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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194931

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-1194931
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Fe', 'P', 'H', 'N', 'O']
  • Chemical System: Fe-H-N-O-P
  • Density: 2.713559009831041
  • Atomic Density: 0.10723809456261227
  • Unit Cell Volume: 447.6021342581261
  • Molar Volume: 5.615673035372612
  • Full Formula: Fe4 P4 H16 N8 O16
  • Reduced Formula: FePH4(NO2)2
  • Formula Anonymous: ABC2D4E4
  • Spacegroup Number: 56
  • Spacegroup Symbol: Pccn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -319.74046597
  • Final energy per atom: -6.661259707708333
  • 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.