Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-541987

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-541987
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['K', 'Pr', 'H', 'N', 'O']
  • Chemical System: H-K-N-O-Pr
  • Density: 2.43404453680218
  • Atomic Density: 0.07521535933507333
  • Unit Cell Volume: 771.1190973856624
  • Molar Volume: 8.006530598587254
  • Full Formula: K4 Pr2 H8 N10 O34
  • Reduced Formula: K2PrH4N5O17
  • Formula Anonymous: AB2C4D5E17
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -375.25903657
  • Final energy per atom: -6.469983389137931
  • 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.