Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1105827

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-1105827
  • 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: 20
  • Number of elements: 3
  • Element list: ['Pr', 'Cu', 'Sb']
  • Chemical System: Cu-Pr-Sb
  • Density: 7.741533410949973
  • Atomic Density: 0.04236692445157808
  • Unit Cell Volume: 472.06636447869516
  • Molar Volume: 14.214250474760831
  • Full Formula: Pr6 Cu6 Sb8
  • Reduced Formula: Pr3Cu3Sb4
  • Formula Anonymous: A3B3C4
  • Spacegroup Number: 220
  • Spacegroup Symbol: I-43d
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -103.24302915
  • Final energy per atom: -5.1621514575
  • 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.