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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233800

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-1233800
  • 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: 23
  • Number of elements: 6
  • Element list: ['Ca', 'Cu', 'B', 'H', 'Cl', 'O']
  • Chemical System: B-Ca-Cl-Cu-H-O
  • Density: 2.6665932987245338
  • Atomic Density: 0.09332698244599655
  • Unit Cell Volume: 246.44534085636914
  • Molar Volume: 6.452732749057539
  • Full Formula: Ca1 Cu2 B2 H8 Cl2 O8
  • Reduced Formula: CaCu2B2H8(ClO4)2
  • Formula Anonymous: AB2C2D2E8F8
  • Spacegroup Number: 81
  • Spacegroup Symbol: P-4
  • Crystal System: tetragonal
  • Pointgroup: -4

Thermodynamics:

  • Final energy: -131.6933826
  • Final energy per atom: -5.725799243478261
  • 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.