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  1. Third-Parties
  2. MatprojStructure
  3. mp-707081

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-707081
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 98
  • Number of elements: 5
  • Element list: ['Ca', 'P', 'H', 'N', 'O']
  • Chemical System: Ca-H-N-O-P
  • Density: 2.064803093121706
  • Atomic Density: 0.09951051904886805
  • Unit Cell Volume: 984.8205087933843
  • Molar Volume: 6.051762987029161
  • Full Formula: Ca6 P8 H40 N4 O40
  • Reduced Formula: Ca3P4H20(NO10)2
  • Formula Anonymous: A2B3C4D20E20
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -609.1927764
  • Final energy per atom: -6.216252820408163
  • 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.