Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217668

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-1217668
  • 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: 98
  • Number of elements: 4
  • Element list: ['Tl', 'V', 'P', 'O']
  • Chemical System: O-P-Tl-V
  • Density: 5.096279000017554
  • Atomic Density: 0.06732361967801904
  • Unit Cell Volume: 1455.655540636308
  • Molar Volume: 8.945063840597701
  • Full Formula: Tl12 V14 P10 O62
  • Reduced Formula: Tl6V7P5O31
  • Formula Anonymous: A5B6C7D31
  • Spacegroup Number: 31
  • Spacegroup Symbol: Pmn2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -745.47184407
  • Final energy per atom: -7.606855551734694
  • 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.