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  1. Third-Parties
  2. MatprojStructure
  3. mp-1201258

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-1201258
  • 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: 70
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'P', 'H', 'S', 'O']
  • Chemical System: Ca-H-Na-O-P-S
  • Density: 1.7955220449274432
  • Atomic Density: 0.07810887771385275
  • Unit Cell Volume: 896.1849414408546
  • Molar Volume: 7.7099312347845474
  • Full Formula: Na4 Ca2 P4 H32 S12 O16
  • Reduced Formula: Na2CaP2H16(S3O4)2
  • Formula Anonymous: AB2C2D6E8F16
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -356.54277965000006
  • Final energy per atom: -5.093468280714286
  • 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.