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  1. Third-Parties
  2. MatprojStructure
  3. mp-1193221

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-1193221
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 29
  • Number of elements: 3
  • Element list: ['Ca', 'Ni', 'B']
  • Chemical System: B-Ca-Ni
  • Density: 7.513352520417569
  • Atomic Density: 0.09524995203336915
  • Unit Cell Volume: 304.4620955802724
  • Molar Volume: 6.322460674720601
  • Full Formula: Ca2 Ni21 B6
  • Reduced Formula: Ca2(Ni7B2)3
  • Formula Anonymous: A2B6C21
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -172.52713684
  • Final energy per atom: -5.9492116151724135
  • 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.