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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199032

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-1199032
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Ni', 'B', 'P', 'O']
  • Chemical System: B-Ni-O-P
  • Density: 3.196179382979636
  • Atomic Density: 0.08816946964690758
  • Unit Cell Volume: 612.4568993808615
  • Molar Volume: 6.830188254638342
  • Full Formula: Ni6 B6 P6 O36
  • Reduced Formula: NiBPO6
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 152
  • Spacegroup Symbol: P3_121
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -390.58533961
  • Final energy per atom: -7.2330618446296295
  • 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.