Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1208533

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-1208533
  • 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: 64
  • Number of elements: 3
  • Element list: ['Ta', 'Se', 'I']
  • Chemical System: I-Se-Ta
  • Density: 5.873093475262159
  • Atomic Density: 0.03499095334726058
  • Unit Cell Volume: 1829.0441922186303
  • Molar Volume: 17.210564971564203
  • Full Formula: Ta12 Se48 I4
  • Reduced Formula: Ta3Se12I
  • Formula Anonymous: AB3C12
  • Spacegroup Number: 128
  • Spacegroup Symbol: P4/mnc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -374.18247316
  • Final energy per atom: -5.846601143125
  • 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.