Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-849787

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-849787
  • 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: 124
  • Number of elements: 5
  • Element list: ['K', 'Mn', 'P', 'H', 'O']
  • Chemical System: H-K-Mn-O-P
  • Density: 2.2957174459065377
  • Atomic Density: 0.08224767219568087
  • Unit Cell Volume: 1507.6414528180617
  • Molar Volume: 7.321958906839732
  • Full Formula: K8 Mn4 P16 H32 O64
  • Reduced Formula: K2MnP4(HO2)8
  • Formula Anonymous: AB2C4D8E16
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -822.76090808
  • Final energy per atom: -6.635168613548387
  • 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.