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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227585

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-1227585
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 5
  • Element list: ['Ca', 'Ti', 'Mn', 'P', 'O']
  • Chemical System: Ca-Mn-O-P-Ti
  • Density: 2.9067873926984507
  • Atomic Density: 0.07575107840882367
  • Unit Cell Volume: 924.0792536604499
  • Molar Volume: 7.949907627055677
  • Full Formula: Ca1 Ti8 Mn1 P12 O48
  • Reduced Formula: CaTi8Mn(PO4)12
  • Formula Anonymous: ABC8D12E48
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -589.83215403
  • Final energy per atom: -8.426173628999999
  • 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.