Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-13385

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-13385
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Tm', 'Ag', 'P', 'Se']
  • Chemical System: Ag-P-Se-Tm
  • Density: 4.6812834141492035
  • Atomic Density: 0.03469661906583189
  • Unit Cell Volume: 576.4250390521581
  • Molar Volume: 17.356563613802965
  • Full Formula: Tm2 Ag2 P4 Se12
  • Reduced Formula: TmAg(PSe3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 163
  • Spacegroup Symbol: P-31c
  • Crystal System: trigonal
  • Pointgroup: -31m

Thermodynamics:

  • Final energy: -94.908795
  • Final energy per atom: -4.74543975
  • 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.