Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1203931

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-1203931
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 62
  • Number of elements: 5
  • Element list: ['Tl', 'Cu', 'H', 'Se', 'O']
  • Chemical System: Cu-H-O-Se-Tl
  • Density: 3.7897981345117544
  • Atomic Density: 0.08166775063201503
  • Unit Cell Volume: 759.1735969240107
  • Molar Volume: 7.373952035406282
  • Full Formula: Tl4 Cu2 H24 Se4 O28
  • Reduced Formula: Tl2CuH12(SeO7)2
  • Formula Anonymous: AB2C2D12E14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -327.51044776
  • Final energy per atom: -5.282426576774193
  • 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.