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  1. Third-Parties
  2. MatprojStructure
  3. mp-1173840

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-1173840
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'H', 'S', 'N', 'O']
  • Chemical System: Ca-H-N-Na-O-S
  • Density: 2.2322932462351153
  • Atomic Density: 0.09231475393699169
  • Unit Cell Volume: 866.6003708854927
  • Molar Volume: 6.523486770175804
  • Full Formula: Na4 Ca4 H24 S8 N4 O36
  • Reduced Formula: NaCaH6S2NO9
  • Formula Anonymous: ABCD2E6F9
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -476.50356625
  • Final energy per atom: -5.956294578125
  • 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.