Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-680696

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-680696
  • 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: 64
  • Number of elements: 4
  • Element list: ['Nb', 'Tl', 'V', 'Cl']
  • Chemical System: Cl-Nb-Tl-V
  • Density: 3.7829557016475888
  • Atomic Density: 0.03944732041174321
  • Unit Cell Volume: 1622.416917853503
  • Molar Volume: 15.266286016748676
  • Full Formula: Nb12 Tl4 V4 Cl44
  • Reduced Formula: Nb3TlVCl11
  • Formula Anonymous: ABC3D11
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -351.41624969000003
  • Final energy per atom: -5.4908789014062505
  • 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.