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  1. Third-Parties
  2. MatprojStructure
  3. mp-1178630

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-1178630
  • 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: 86
  • Number of elements: 6
  • Element list: ['Zr', 'B', 'H', 'C', 'I', 'O']
  • Chemical System: B-C-H-I-O-Zr
  • Density: 2.979293584927582
  • Atomic Density: 0.05965850584769038
  • Unit Cell Volume: 1441.5379463166594
  • Molar Volume: 10.094353980930519
  • Full Formula: Zr6 B1 H42 C12 I13 O12
  • Reduced Formula: Zr6BH42C12I13O12
  • Formula Anonymous: AB6C12D12E13F42
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -450.30846673
  • Final energy per atom: -5.236144961976745
  • 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.