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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204573

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-1204573
  • 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: 80
  • Number of elements: 4
  • Element list: ['Cu', 'P', 'Se', 'I']
  • Chemical System: Cu-I-P-Se
  • Density: 3.8923098061105925
  • Atomic Density: 0.03625958734404425
  • Unit Cell Volume: 2206.313029459787
  • Molar Volume: 16.608409530036077
  • Full Formula: Cu12 P32 Se24 I12
  • Reduced Formula: Cu3P8(Se2I)3
  • Formula Anonymous: A3B3C6D8
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -350.55581097000004
  • Final energy per atom: -4.381947637125
  • 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.