Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203959

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-1203959
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 3
  • Element list: ['Sc', 'Fe', 'Cl']
  • Chemical System: Cl-Fe-Sc
  • Density: 3.070282475098019
  • Atomic Density: 0.04477637832117546
  • Unit Cell Volume: 1786.6563353152376
  • Molar Volume: 13.44936992626765
  • Full Formula: Sc32 Fe8 Cl40
  • Reduced Formula: Sc4FeCl5
  • Formula Anonymous: AB4C5
  • Spacegroup Number: 134
  • Spacegroup Symbol: P4_2/nnm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -492.26511708
  • Final energy per atom: -6.1533139635
  • 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.