Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558801

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-558801
  • 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: 34
  • Number of elements: 4
  • Element list: ['K', 'Pr', 'Cl', 'O']
  • Chemical System: Cl-K-O-Pr
  • Density: 3.6406025177305077
  • Atomic Density: 0.037537579597354515
  • Unit Cell Volume: 905.7589851210378
  • Molar Volume: 16.042965008922454
  • Full Formula: K4 Pr8 Cl18 O4
  • Reduced Formula: K2Pr4Cl9O2
  • Formula Anonymous: A2B2C4D9
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -191.48645673
  • Final energy per atom: -5.631954609705882
  • 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.