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  1. Third-Parties
  2. MatprojStructure
  3. mp-1188687

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-1188687
  • 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: 20
  • Number of elements: 3
  • Element list: ['Ba', 'P', 'I']
  • Chemical System: Ba-I-P
  • Density: 3.706353987437671
  • Atomic Density: 0.03609491409105069
  • Unit Cell Volume: 554.094683521044
  • Molar Volume: 16.684180892656897
  • Full Formula: Ba4 P14 I2
  • Reduced Formula: Ba2P7I
  • Formula Anonymous: AB2C7
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -101.64895529
  • Final energy per atom: -5.0824477645
  • 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.