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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204548

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-1204548
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 78
  • Number of elements: 6
  • Element list: ['Ca', 'Al', 'P', 'H', 'O', 'F']
  • Chemical System: Al-Ca-F-H-O-P
  • Density: 2.59480811268345
  • Atomic Density: 0.0942972617237562
  • Unit Cell Volume: 827.1714212497599
  • Molar Volume: 6.386336835147832
  • Full Formula: Ca8 Al4 P4 H20 O26 F16
  • Reduced Formula: Ca4Al2P2H10O13F8
  • Formula Anonymous: A2B2C4D8E10F13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -492.93432879
  • Final energy per atom: -6.319670881923077
  • 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.