Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1046496

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-1046496
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['Sr', 'Ca', 'Fe', 'P', 'O']
  • Chemical System: Ca-Fe-O-P-Sr
  • Density: 3.6039361459256014
  • Atomic Density: 0.07554354071860304
  • Unit Cell Volume: 344.17237731613693
  • Molar Volume: 7.971748084236953
  • Full Formula: Sr2 Ca2 Fe2 P4 O16
  • Reduced Formula: SrCaFe(PO4)2
  • Formula Anonymous: ABCD2E8
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -202.4979222
  • Final energy per atom: -7.788381623076924
  • 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.