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  1. Third-Parties
  2. MatprojStructure
  3. mp-560040

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-560040
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 3
  • Element list: ['Ca', 'Nb', 'O']
  • Chemical System: Ca-Nb-O
  • Density: 4.308047729436448
  • Atomic Density: 0.07550453095410133
  • Unit Cell Volume: 1165.4929696006532
  • Molar Volume: 7.975866724688108
  • Full Formula: Ca16 Nb16 O56
  • Reduced Formula: Ca2Nb2O7
  • Formula Anonymous: A2B2C7
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -760.9702673
  • Final energy per atom: -8.647389401136364
  • 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.