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  1. Third-Parties
  2. MatprojStructure
  3. mp-561299

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-561299
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['As', 'Pb', 'S', 'I', 'Cl']
  • Chemical System: As-Cl-I-Pb-S
  • Density: 5.691836168876539
  • Atomic Density: 0.03598934290214487
  • Unit Cell Volume: 778.0080918990958
  • Molar Volume: 16.73312229226918
  • Full Formula: As4 Pb8 S12 I2 Cl2
  • Reduced Formula: As2Pb4S6ICl
  • Formula Anonymous: ABC2D4E6
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -125.70884001
  • Final energy per atom: -4.489601428928571
  • 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.