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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201488

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-1201488
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 106
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Ni', 'P', 'H', 'O']
  • Chemical System: Ca-H-Na-Ni-O-P
  • Density: 2.202164900969634
  • Atomic Density: 0.09608860848413162
  • Unit Cell Volume: 1103.1484550794091
  • Molar Volume: 6.267278561947867
  • Full Formula: Na4 Ca2 Ni4 P8 H40 O48
  • Reduced Formula: Na2CaNi2P4(H5O6)4
  • Formula Anonymous: AB2C2D4E20F24
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -643.19165236
  • Final energy per atom: -6.067845776981132
  • 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.