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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105530

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-1105530
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['K', 'Zn', 'B', 'H', 'Cl']
  • Chemical System: B-Cl-H-K-Zn
  • Density: 1.88234171212473
  • Atomic Density: 0.05362328052770941
  • Unit Cell Volume: 335.6750990029161
  • Molar Volume: 11.230459421236091
  • Full Formula: K2 Zn2 B2 H8 Cl4
  • Reduced Formula: KZnB(H2Cl)2
  • Formula Anonymous: ABCD2E4
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -68.2490465
  • Final energy per atom: -3.791613694444445
  • 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.