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  1. Third-Parties
  2. MatprojStructure
  3. mp-1182639

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-1182639
  • 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: 62
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'Cl', 'O']
  • Chemical System: B-Ca-Cl-O
  • Density: 2.010004979529011
  • Atomic Density: 0.06456501788344562
  • Unit Cell Volume: 960.2723275307372
  • Molar Volume: 9.327250200520844
  • Full Formula: Ca6 B10 Cl4 O42
  • Reduced Formula: Ca3B5Cl2O21
  • Formula Anonymous: A2B3C5D21
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -381.84108766
  • Final energy per atom: -6.158727220322581
  • 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.