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  1. Third-Parties
  2. MatprojStructure
  3. mp-29219

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-29219
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 3
  • Element list: ['Ba', 'Ni', 'B']
  • Chemical System: B-Ba-Ni
  • Density: 6.836387299536734
  • Atomic Density: 0.08065411964688599
  • Unit Cell Volume: 421.55317234700885
  • Molar Volume: 7.466625122641844
  • Full Formula: Ba4 Ni18 B12
  • Reduced Formula: Ba2(Ni3B2)3
  • Formula Anonymous: A2B6C9
  • Spacegroup Number: 167
  • Spacegroup Symbol: R-3cH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -201.79211183
  • Final energy per atom: -5.935062112647059
  • 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.