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  1. Third-Parties
  2. MatprojStructure
  3. mp-643033

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-643033
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 5
  • Element list: ['K', 'P', 'H', 'S', 'O']
  • Chemical System: H-K-O-P-S
  • Density: 2.107766698104429
  • Atomic Density: 0.0667403087890688
  • Unit Cell Volume: 119.86759044348769
  • Molar Volume: 9.02324377765892
  • Full Formula: K1 P1 H2 S1 O3
  • Reduced Formula: KPH2SO3
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 8
  • Spacegroup Symbol: C1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -46.97010854
  • Final energy per atom: -5.8712635675
  • 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.