Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1205066

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-1205066
  • 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: 62
  • Number of elements: 6
  • Element list: ['K', 'Fe', 'H', 'C', 'Cl', 'O']
  • Chemical System: C-Cl-Fe-H-K-O
  • Density: 2.048442607660293
  • Atomic Density: 0.07285630999389335
  • Unit Cell Volume: 850.9901202132896
  • Molar Volume: 8.265777885957663
  • Full Formula: K4 Fe4 H16 C8 Cl4 O26
  • Reduced Formula: K2Fe2H8C4Cl2O13
  • Formula Anonymous: A2B2C2D4E8F13
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -396.36050954
  • Final energy per atom: -6.392911444193548
  • 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.