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  1. Third-Parties
  2. MatprojStructure
  3. mp-12627

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-12627
  • 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: 14
  • Number of elements: 2
  • Element list: ['Nb', 'S']
  • Chemical System: Nb-S
  • Density: 4.89884157624701
  • Atomic Density: 0.050742304581768996
  • Unit Cell Volume: 275.90390533878127
  • Molar Volume: 11.868086815598973
  • Full Formula: Nb6 S8
  • Reduced Formula: Nb3S4
  • Formula Anonymous: A3B4
  • Spacegroup Number: 176
  • Spacegroup Symbol: P6_3/m
  • Crystal System: hexagonal
  • Pointgroup: 6/m

Thermodynamics:

  • Final energy: -113.12305315000002
  • Final energy per atom: -8.080218082142858
  • 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.