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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246400

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-1246400
  • 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: 46
  • Number of elements: 3
  • Element list: ['Ba', 'C', 'N']
  • Chemical System: Ba-C-N
  • Density: 4.931447322280023
  • Atomic Density: 0.040786825305686766
  • Unit Cell Volume: 1127.8151622550133
  • Molar Volume: 14.764916648612893
  • Full Formula: Ba22 C4 N20
  • Reduced Formula: Ba11(CN5)2
  • Formula Anonymous: A2B10C11
  • Spacegroup Number: 136
  • Spacegroup Symbol: P4_2/mnm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -276.56151520000003
  • Final energy per atom: -6.012206852173914
  • 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.