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  1. Third-Parties
  2. MatprojStructure
  3. mp-735626

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-735626
  • 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: 124
  • Number of elements: 5
  • Element list: ['Ca', 'Mn', 'P', 'H', 'O']
  • Chemical System: Ca-H-Mn-O-P
  • Density: 2.88635005306545
  • Atomic Density: 0.08748448557506613
  • Unit Cell Volume: 1417.3941720626763
  • Molar Volume: 6.883667110133142
  • Full Formula: Ca8 Mn12 P12 H24 O68
  • Reduced Formula: Ca2Mn3P3H6O17
  • Formula Anonymous: A2B3C3D6E17
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -872.53839524
  • Final energy per atom: -7.036599961612903
  • 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.