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  1. Third-Parties
  2. MatprojStructure
  3. mp-721300

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-721300
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 5
  • Element list: ['Ca', 'B', 'H', 'Cl', 'O']
  • Chemical System: B-Ca-Cl-H-O
  • Density: 2.610651319592247
  • Atomic Density: 0.09480221793345528
  • Unit Cell Volume: 632.8965852055901
  • Molar Volume: 6.352320537718996
  • Full Formula: Ca6 B15 H6 Cl3 O30
  • Reduced Formula: Ca2B5H2ClO10
  • Formula Anonymous: AB2C2D5E10
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -452.73146704
  • Final energy per atom: -7.545524450666666
  • 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.