Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-23488

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-23488
  • 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: 16
  • Number of elements: 3
  • Element list: ['Tl', 'Se', 'I']
  • Chemical System: I-Se-Tl
  • Density: 7.8502747221239435
  • Atomic Density: 0.02894251300478482
  • Unit Cell Volume: 552.8199986419581
  • Molar Volume: 20.807249042280507
  • Full Formula: Tl10 Se4 I2
  • Reduced Formula: Tl5Se2I
  • Formula Anonymous: AB2C5
  • Spacegroup Number: 140
  • Spacegroup Symbol: I4/mcm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -50.51630247
  • Final energy per atom: -3.157268904375
  • 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.