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  1. Third-Parties
  2. MatprojStructure
  3. mp-1103502

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-1103502
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'N']
  • Chemical System: B-Ca-H-N
  • Density: 1.2895987838218737
  • Atomic Density: 0.11673405400165063
  • Unit Cell Volume: 128.49720784808775
  • Molar Volume: 5.158855152854408
  • Full Formula: Ca1 B2 H10 N2
  • Reduced Formula: CaB2(H5N)2
  • Formula Anonymous: AB2C2D10
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -73.11156154
  • Final energy per atom: -4.874104102666666
  • 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.