Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1105136

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-1105136
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Y', 'Tl', 'P', 'Se']
  • Chemical System: P-Se-Tl-Y
  • Density: 5.046700734920233
  • Atomic Density: 0.036661114770392786
  • Unit Cell Volume: 545.5371481543664
  • Molar Volume: 16.42650747997284
  • Full Formula: Y2 Tl2 P4 Se12
  • Reduced Formula: YTl(PSe3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -99.51550377
  • Final energy per atom: -4.9757751885
  • 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.