Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1043747

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-1043747
  • 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: 36
  • Number of elements: 5
  • Element list: ['Ca', 'Ti', 'Ag', 'P', 'O']
  • Chemical System: Ag-Ca-O-P-Ti
  • Density: 3.228289331715965
  • Atomic Density: 0.07279425157775009
  • Unit Cell Volume: 494.5445446547262
  • Molar Volume: 8.272824611113519
  • Full Formula: Ca2 Ti2 Ag2 P6 O24
  • Reduced Formula: CaTiAg(PO4)3
  • Formula Anonymous: ABCD3E12
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -271.04091696
  • Final energy per atom: -7.52891436
  • 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.