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  1. Third-Parties
  2. MatprojStructure
  3. mp-1048591

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-1048591
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Cr', 'Se', 'Cl', 'O']
  • Chemical System: Cl-Cr-O-Se
  • Density: 3.103105324639137
  • Atomic Density: 0.054806568864897535
  • Unit Cell Volume: 510.8876651085782
  • Molar Volume: 10.987990827969995
  • Full Formula: Cr6 Se4 Cl2 O16
  • Reduced Formula: Cr3Se2ClO8
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -199.05950877
  • Final energy per atom: -7.109268170357143
  • 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.