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  1. Third-Parties
  2. MatprojStructure
  3. mp-29033

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-29033
  • 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: 18
  • Number of elements: 3
  • Element list: ['P', 'Br', 'Cl']
  • Chemical System: Br-Cl-P
  • Density: 2.1332478191249367
  • Atomic Density: 0.03455652128952294
  • Unit Cell Volume: 520.8857642003841
  • Molar Volume: 17.426929954971566
  • Full Formula: P3 Br1 Cl14
  • Reduced Formula: P3BrCl14
  • Formula Anonymous: AB3C14
  • Spacegroup Number: 79
  • Spacegroup Symbol: I4
  • Crystal System: tetragonal
  • Pointgroup: 4

Thermodynamics:

  • Final energy: -62.96263161
  • Final energy per atom: -3.4979239783333336
  • 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.