Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1212038

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-1212038
  • 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: 8
  • Number of elements: 4
  • Element list: ['In', 'Fe', 'Cu', 'Se']
  • Chemical System: Cu-Fe-In-Se
  • Density: 5.465864008954997
  • Atomic Density: 0.04291586789112692
  • Unit Cell Volume: 186.41123652200548
  • Molar Volume: 14.032433819764623
  • Full Formula: In1 Fe1 Cu2 Se4
  • Reduced Formula: InFe(CuSe2)2
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 121
  • Spacegroup Symbol: I-42m
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -37.65514854
  • Final energy per atom: -4.7068935675
  • 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.