Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1220491

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-1220491
  • 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: 17
  • Number of elements: 4
  • Element list: ['Nb', 'V', 'C', 'S']
  • Chemical System: C-Nb-S-V
  • Density: 6.010370668994319
  • Atomic Density: 0.06931283108148292
  • Unit Cell Volume: 245.26483386625927
  • Molar Volume: 8.688349135415459
  • Full Formula: Nb6 V2 C3 S6
  • Reduced Formula: Nb6V2(CS2)3
  • Formula Anonymous: A2B3C6D6
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -148.86342299
  • Final energy per atom: -8.756671940588236
  • 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.