Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1396459

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-1396459
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 2
  • Element list: ['Cr', 'O']
  • Chemical System: Cr-O
  • Density: 2.794204315493024
  • Atomic Density: 0.06489548985319786
  • Unit Cell Volume: 446.87234915094746
  • Molar Volume: 9.279752373582317
  • Full Formula: Cr8 O21
  • Reduced Formula: Cr8O21
  • Formula Anonymous: A8B21
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -201.09800348
  • Final energy per atom: -6.934413913103448
  • 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.