Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195195

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-1195195
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Ce', 'Tl', 'P', 'Se']
  • Chemical System: Ce-P-Se-Tl
  • Density: 5.257148397377168
  • Atomic Density: 0.035968009782385534
  • Unit Cell Volume: 1112.0993416652439
  • Molar Volume: 16.74304693652858
  • Full Formula: Ce4 Tl4 P8 Se24
  • Reduced Formula: CeTl(PSe3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -197.0429747
  • Final energy per atom: -4.9260743675
  • 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.