Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204715

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-1204715
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['K', 'Fe', 'As', 'H', 'O']
  • Chemical System: As-Fe-H-K-O
  • Density: 3.569617966746984
  • Atomic Density: 0.07312525061986092
  • Unit Cell Volume: 711.108673942469
  • Molar Volume: 8.235377942574024
  • Full Formula: K2 Fe6 As8 H4 O32
  • Reduced Formula: KFe3As4(HO8)2
  • Formula Anonymous: AB2C3D4E16
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -351.49223099
  • Final energy per atom: -6.759465980576923
  • 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.