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  1. Third-Parties
  2. MatprojStructure
  3. mp-570084

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-570084
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Hg', 'As', 'Se', 'I']
  • Chemical System: As-Hg-I-Se
  • Density: 6.448460575018326
  • Atomic Density: 0.031221241203476538
  • Unit Cell Volume: 576.5305704116488
  • Molar Volume: 19.288601374789113
  • Full Formula: Hg6 As2 Se8 I2
  • Reduced Formula: Hg3AsSe4I
  • Formula Anonymous: ABC3D4
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -50.43400232
  • Final energy per atom: -2.8018890177777775
  • 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.