Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-532591

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-532591
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['Ca', 'Pr', 'Mn', 'O']
  • Chemical System: Ca-Mn-O-Pr
  • Density: 5.753265325394614
  • Atomic Density: 0.08728492261119399
  • Unit Cell Volume: 1145.6732389561098
  • Molar Volume: 6.899405509958808
  • Full Formula: Ca9 Pr11 Mn20 O60
  • Reduced Formula: Ca9Pr11Mn20O60
  • Formula Anonymous: A9B11C20D60
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -826.7738318300001
  • Final energy per atom: -8.267738318300001
  • 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.