Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-540686

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-540686
  • 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: 48
  • Number of elements: 4
  • Element list: ['Cs', 'Pr', 'S', 'O']
  • Chemical System: Cs-O-Pr-S
  • Density: 3.975137143253353
  • Atomic Density: 0.061653232612896014
  • Unit Cell Volume: 778.5479846836098
  • Molar Volume: 9.767761567039631
  • Full Formula: Cs4 Pr4 S8 O32
  • Reduced Formula: CsPr(SO4)2
  • Formula Anonymous: ABC2D8
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -336.59149158
  • Final energy per atom: -7.01232274125
  • 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.