Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1194755

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-1194755
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 3
  • Element list: ['Th', 'Tl', 'F']
  • Chemical System: F-Th-Tl
  • Density: 6.986874777965174
  • Atomic Density: 0.0623359955225596
  • Unit Cell Volume: 545.4312506759484
  • Molar Volume: 9.660775783745311
  • Full Formula: Th6 Tl2 F26
  • Reduced Formula: Th3TlF13
  • Formula Anonymous: AB3C13
  • Spacegroup Number: 26
  • Spacegroup Symbol: Pmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -242.41292442
  • Final energy per atom: -7.129791894705882
  • 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.