Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182830

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-1182830
  • 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: 100
  • Number of elements: 6
  • Element list: ['K', 'Ca', 'Co', 'C', 'S', 'O']
  • Chemical System: C-Ca-Co-K-O-S
  • Density: 1.9221361283227827
  • Atomic Density: 0.05144083189832388
  • Unit Cell Volume: 1943.9810032165974
  • Molar Volume: 11.70692723613636
  • Full Formula: K4 Ca4 Co4 C24 S24 O40
  • Reduced Formula: KCaCoC6(S3O5)2
  • Formula Anonymous: ABCD6E6F10
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -613.05046868
  • Final energy per atom: -6.1305046868
  • 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.