Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1182709

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-1182709
  • 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: 92
  • Number of elements: 4
  • Element list: ['Ca', 'As', 'P', 'O']
  • Chemical System: As-Ca-O-P
  • Density: 2.739579968731193
  • Atomic Density: 0.06709481565736422
  • Unit Cell Volume: 1371.193870921713
  • Molar Volume: 8.975567934717203
  • Full Formula: Ca12 As8 P2 O70
  • Reduced Formula: Ca6As4PO35
  • Formula Anonymous: AB4C6D35
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -506.03716358
  • Final energy per atom: -5.500403951956522
  • 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.