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  1. Third-Parties
  2. MatprojStructure
  3. mp-531064

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-531064
  • 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: 88
  • Number of elements: 3
  • Element list: ['K', 'Mo', 'Br']
  • Chemical System: Br-K-Mo
  • Density: 4.033632984934998
  • Atomic Density: 0.030149876145759032
  • Unit Cell Volume: 2918.7516251995726
  • Molar Volume: 19.974014920943848
  • Full Formula: K8 Mo24 Br56
  • Reduced Formula: KMo3Br7
  • Formula Anonymous: AB3C7
  • Spacegroup Number: 48
  • Spacegroup Symbol: Pnnn1
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -468.70105945
  • Final energy per atom: -5.326148402840909
  • 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.