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  1. Third-Parties
  2. MatprojStructure
  3. mp-722342

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-722342
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'B', 'H', 'O']
  • Chemical System: B-Ca-H-Na-O
  • Density: 2.271521745586614
  • Atomic Density: 0.10353468112093696
  • Unit Cell Volume: 1545.3758901629005
  • Molar Volume: 5.816544461044553
  • Full Formula: Na4 Ca8 B36 H32 O80
  • Reduced Formula: NaCa2B9(H2O5)4
  • Formula Anonymous: AB2C8D9E20
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1160.78656607
  • Final energy per atom: -7.2549160379375
  • 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.