Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-27272

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-27272
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 3
  • Element list: ['Ca', 'P', 'I']
  • Chemical System: Ca-I-P
  • Density: 3.6682277556051024
  • Atomic Density: 0.029070865267492647
  • Unit Cell Volume: 963.1636259313512
  • Molar Volume: 20.715381893823512
  • Full Formula: Ca12 P4 I12
  • Reduced Formula: Ca3PI3
  • Formula Anonymous: AB3C3
  • Spacegroup Number: 214
  • Spacegroup Symbol: I4_132
  • Crystal System: cubic
  • Pointgroup: 432

Thermodynamics:

  • Final energy: -111.15839781
  • Final energy per atom: -3.9699427789285715
  • 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.