Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1246982

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-1246982
  • 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: 56
  • Number of elements: 4
  • Element list: ['Hf', 'Cr', 'Ag', 'S']
  • Chemical System: Ag-Cr-Hf-S
  • Density: 5.658061026815742
  • Atomic Density: 0.051116195883303954
  • Unit Cell Volume: 1095.5431841572397
  • Molar Volume: 11.781277256524108
  • Full Formula: Hf8 Cr8 Ag8 S32
  • Reduced Formula: HfCrAgS4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -369.28267512
  • Final energy per atom: -6.594333484285714
  • 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.