Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1120779

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-1120779
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 3
  • Element list: ['K', 'In', 'Se']
  • Chemical System: In-K-Se
  • Density: 3.737070599782652
  • Atomic Density: 0.028867922290927724
  • Unit Cell Volume: 277.1242044847179
  • Molar Volume: 20.86101209262493
  • Full Formula: K2 In2 Se4
  • Reduced Formula: KInSe2
  • Formula Anonymous: ABC2
  • Spacegroup Number: 122
  • Spacegroup Symbol: I-42d
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -30.61473343
  • Final energy per atom: -3.82684167875
  • 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.