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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196086

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-1196086
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 140
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'Br', 'N']
  • Chemical System: Br-Ca-H-N
  • Density: 1.4057439020197036
  • Atomic Density: 0.08814905745708568
  • Unit Cell Volume: 1588.2189105443053
  • Molar Volume: 6.831769883565467
  • Full Formula: Ca4 H96 Br8 N32
  • Reduced Formula: CaH24(BrN4)2
  • Formula Anonymous: AB2C8D24
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -702.69266675
  • Final energy per atom: -5.019233333928571
  • 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.