Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1045913

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-1045913
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 3
  • Element list: ['Ca', 'Cr', 'O']
  • Chemical System: Ca-Cr-O
  • Density: 4.704639115879258
  • Atomic Density: 0.08992940021470686
  • Unit Cell Volume: 266.8760154376643
  • Molar Volume: 6.696520543473115
  • Full Formula: Ca2 Cr9 O13
  • Reduced Formula: Ca2Cr9O13
  • Formula Anonymous: A2B9C13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -209.79095141
  • Final energy per atom: -8.741289642083332
  • 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.