Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-730945

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-730945
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 5
  • Element list: ['K', 'Al', 'P', 'H', 'O']
  • Chemical System: Al-H-K-O-P
  • Density: 2.4796762277110402
  • Atomic Density: 0.09331933029831817
  • Unit Cell Volume: 900.1350495280384
  • Molar Volume: 6.45326187055645
  • Full Formula: K4 Al8 P8 H20 O44
  • Reduced Formula: KAl2P2H5O11
  • Formula Anonymous: AB2C2D5E11
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -566.0260995399999
  • Final energy per atom: -6.738405946904761
  • 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.