Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-772300

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-772300
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 4
  • Element list: ['Li', 'Cr', 'P', 'O']
  • Chemical System: Cr-Li-O-P
  • Density: 2.949007694298178
  • Atomic Density: 0.08431528347456452
  • Unit Cell Volume: 1233.4655795989086
  • Molar Volume: 7.142407060538089
  • Full Formula: Li16 Cr12 P16 O60
  • Reduced Formula: Li4Cr3P4O15
  • Formula Anonymous: A3B4C4D15
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -796.67703582
  • Final energy per atom: -7.6603561136538465
  • 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.