Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-754034

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-754034
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 24
  • Number of elements: 5
  • Element list: ['Li', 'Tl', 'P', 'C', 'O']
  • Chemical System: C-Li-O-P-Tl
  • Density: 4.0432125106531664
  • Atomic Density: 0.07828238784040238
  • Unit Cell Volume: 306.58237008469666
  • Molar Volume: 7.692842446601902
  • Full Formula: Li4 Tl2 P2 C2 O14
  • Reduced Formula: Li2TlPCO7
  • Formula Anonymous: ABCD2E7
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -161.93046409
  • Final energy per atom: -6.747102670416666
  • 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.