Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1197111

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-1197111
  • 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: 59
  • Number of elements: 3
  • Element list: ['Bi', 'Pt', 'I']
  • Chemical System: Bi-I-Pt
  • Density: 5.840890946238958
  • Atomic Density: 0.02223520612203094
  • Unit Cell Volume: 2653.449654399291
  • Molar Volume: 27.08380901417947
  • Full Formula: Bi20 Pt3 I36
  • Reduced Formula: Bi20(PtI12)3
  • Formula Anonymous: A3B20C36
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -189.50346113
  • Final energy per atom: -3.21192307
  • 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.