Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-685447

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-685447
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 178
  • Number of elements: 3
  • Element list: ['Pr', 'Mo', 'Se']
  • Chemical System: Mo-Pr-Se
  • Density: 6.928617333986503
  • Atomic Density: 0.04672018865540012
  • Unit Cell Volume: 3809.916122404741
  • Molar Volume: 12.889804029727381
  • Full Formula: Pr10 Mo72 Se96
  • Reduced Formula: Pr5(Mo3Se4)12
  • Formula Anonymous: A5B36C48
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -1331.21640317
  • Final energy per atom: -7.478743838033707
  • 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.