Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1874

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-1874
  • 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: 3
  • Number of elements: 2
  • Element list: ['Nb', 'S']
  • Chemical System: Nb-S
  • Density: 1.8004347121356563
  • Atomic Density: 0.020713298286838874
  • Unit Cell Volume: 144.83449030935768
  • Molar Volume: 29.073789584860265
  • Full Formula: Nb1 S2
  • Reduced Formula: NbS2
  • Formula Anonymous: AB2
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -22.39821254
  • Final energy per atom: -7.466070846666667
  • 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.