Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-780604

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-780604
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['Cr', 'S', 'O']
  • Chemical System: Cr-O-S
  • Density: 2.944027360640524
  • Atomic Density: 0.0798876701480573
  • Unit Cell Volume: 1101.5467072316412
  • Molar Volume: 7.538260596208469
  • Full Formula: Cr8 S16 O64
  • Reduced Formula: Cr(SO4)2
  • Formula Anonymous: AB2C8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -617.16491797
  • Final energy per atom: -7.0132377042045455
  • 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.