Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1211049

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-1211049
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 4
  • Element list: ['Na', 'Cr', 'H', 'O']
  • Chemical System: Cr-H-Na-O
  • Density: 1.9456456529583546
  • Atomic Density: 0.05770073619361945
  • Unit Cell Volume: 901.2016731556046
  • Molar Volume: 10.436852555558776
  • Full Formula: Na8 Cr8 H8 O28
  • Reduced Formula: Na2Cr2H2O7
  • Formula Anonymous: A2B2C2D7
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -315.35740763
  • Final energy per atom: -6.064565531346154
  • 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.