Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-555795

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-555795
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 3
  • Element list: ['Y', 'Cr', 'S']
  • Chemical System: Cr-S-Y
  • Density: 3.9930515485033222
  • Atomic Density: 0.04700982033774918
  • Unit Cell Volume: 1191.2404599221932
  • Molar Volume: 12.810388801176048
  • Full Formula: Y16 Cr8 S32
  • Reduced Formula: Y2CrS4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -418.25627865
  • Final energy per atom: -7.468862118750001
  • 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.