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  1. Third-Parties
  2. MatprojStructure
  3. mp-18156

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-18156
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['K', 'Ba', 'P', 'Se']
  • Chemical System: Ba-K-P-Se
  • Density: 3.7214508684402174
  • Atomic Density: 0.029982032721863606
  • Unit Cell Volume: 933.8926502999158
  • Molar Volume: 20.085832124412672
  • Full Formula: K4 Ba4 P4 Se16
  • Reduced Formula: KBaPSe4
  • Formula Anonymous: ABCD4
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -125.90566406
  • Final energy per atom: -4.496630859285714
  • 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.