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  1. Third-Parties
  2. MatprojStructure
  3. mp-977011

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-977011
  • 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: 12
  • Number of elements: 6
  • Element list: ['H', 'Pb', 'C', 'I', 'N', 'F']
  • Chemical System: C-F-H-I-N-Pb
  • Density: 4.0743075441851335
  • Atomic Density: 0.043687619637071747
  • Unit Cell Volume: 274.6773593912457
  • Molar Volume: 13.784547681993246
  • Full Formula: H3 Pb1 C1 I3 N1 F3
  • Reduced Formula: H3PbCI3NF3
  • Formula Anonymous: ABCD3E3F3
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -54.53962754999999
  • Final energy per atom: -4.5449689625
  • 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.