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  1. Third-Parties
  2. MatprojStructure
  3. mp-541083

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-541083
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 7
  • Element list: ['K', 'P', 'H', 'C', 'S', 'N', 'O']
  • Chemical System: C-H-K-N-O-P-S
  • Density: 1.729878083269496
  • Atomic Density: 0.06992168989363144
  • Unit Cell Volume: 486.25827052696513
  • Molar Volume: 8.612693384786892
  • Full Formula: K2 P2 H10 C4 S4 N6 O6
  • Reduced Formula: KPH5C2S2(NO)3
  • Formula Anonymous: ABC2D2E3F3G5
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -213.50352286
  • Final energy per atom: -6.279515378235295
  • 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.