Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-677072

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-677072
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 7
  • Number of elements: 3
  • Element list: ['Ca', 'In', 'Te']
  • Chemical System: Ca-In-Te
  • Density: 5.301588121314889
  • Atomic Density: 0.028648168024666697
  • Unit Cell Volume: 244.3437218733445
  • Molar Volume: 21.021032670622454
  • Full Formula: Ca1 In2 Te4
  • Reduced Formula: Ca(InTe2)2
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 97
  • Spacegroup Symbol: I422
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -26.14035772
  • Final energy per atom: -3.7343368171428573
  • 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.