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  1. Third-Parties
  2. MatprojStructure
  3. mp-1234581

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-1234581
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 19
  • Number of elements: 6
  • Element list: ['K', 'Ca', 'Ni', 'H', 'Se', 'O']
  • Chemical System: Ca-H-K-Ni-O-Se
  • Density: 3.155128289995497
  • Atomic Density: 0.06976063095902646
  • Unit Cell Volume: 272.3599219043697
  • Molar Volume: 8.632577826793272
  • Full Formula: K1 Ca1 Ni2 H3 Se2 O10
  • Reduced Formula: KCaNi2H3(SeO5)2
  • Formula Anonymous: ABC2D2E3F10
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -108.32239776
  • Final energy per atom: -5.701178829473684
  • 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.