Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-505186

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-505186
  • 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: 50
  • Number of elements: 4
  • Element list: ['Cs', 'Pr', 'C', 'I']
  • Chemical System: C-Cs-I-Pr
  • Density: 4.690947957356462
  • Atomic Density: 0.023148937730992403
  • Unit Cell Volume: 2159.926324958691
  • Molar Volume: 26.01476072026148
  • Full Formula: Cs8 Pr12 C4 I26
  • Reduced Formula: Cs4Pr6C2I13
  • Formula Anonymous: A2B4C6D13
  • Spacegroup Number: 141
  • Spacegroup Symbol: I4_1/amd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -216.76403473
  • Final energy per atom: -4.3352806946
  • 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.