Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1226823

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-1226823
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 10
  • Number of elements: 4
  • Element list: ['Cd', 'Fe', 'P', 'S']
  • Chemical System: Cd-Fe-P-S
  • Density: 3.173442542727434
  • Atomic Density: 0.04522293080071253
  • Unit Cell Volume: 221.1267563366866
  • Molar Volume: 13.316564524617489
  • Full Formula: Cd1 Fe1 P2 S6
  • Reduced Formula: CdFe(PS3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -51.06538947
  • Final energy per atom: -5.106538947
  • 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.