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  1. Third-Parties
  2. MatprojStructure
  3. mp-29950

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-29950
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 22
  • Number of elements: 2
  • Element list: ['Nb', 'Cl']
  • Chemical System: Cl-Nb
  • Density: 3.3609496030328194
  • Atomic Density: 0.039591703322097514
  • Unit Cell Volume: 555.6719755404166
  • Molar Volume: 15.21061296859848
  • Full Formula: Nb6 Cl16
  • Reduced Formula: Nb3Cl8
  • Formula Anonymous: A3B8
  • Spacegroup Number: 164
  • Spacegroup Symbol: P-3m1
  • Crystal System: trigonal
  • Pointgroup: -3m1

Thermodynamics:

  • Final energy: -127.93857271
  • Final energy per atom: -5.815389668636364
  • 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.