Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1191538

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-1191538
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 2
  • Element list: ['Ca', 'In']
  • Chemical System: Ca-In
  • Density: 2.99160018565383
  • Atomic Density: 0.029797138326726976
  • Unit Cell Volume: 738.325934483003
  • Molar Volume: 20.210466837341734
  • Full Formula: Ca16 In6
  • Reduced Formula: Ca8In3
  • Formula Anonymous: A3B8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -55.82334438
  • Final energy per atom: -2.5374247445454547
  • 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.