Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1041316

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-1041316
  • 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: 40
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Ag', 'F']
  • Chemical System: Ag-Ba-Ca-F
  • Density: 4.34501428342153
  • Atomic Density: 0.06255955890490501
  • Unit Cell Volume: 639.3906974440605
  • Molar Volume: 9.626251951606761
  • Full Formula: Ba4 Ca4 Ag4 F28
  • Reduced Formula: BaCaAgF7
  • Formula Anonymous: ABCD7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -201.15747581
  • Final energy per atom: -5.02893689525
  • 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.