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  1. Third-Parties
  2. MatprojStructure
  3. mp-1220013

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-1220013
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Ni', 'As', 'S']
  • Chemical System: As-Ni-S
  • Density: 5.616571239264977
  • Atomic Density: 0.06547981236467927
  • Unit Cell Volume: 183.26258989821065
  • Molar Volume: 9.196942603409822
  • Full Formula: Ni4 As3 S5
  • Reduced Formula: Ni4As3S5
  • Formula Anonymous: A3B4C5
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -63.797442450000005
  • Final energy per atom: -5.3164535375
  • 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.