Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218248

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-1218248
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 5
  • Element list: ['Sr', 'Ca', 'Zr', 'P', 'O']
  • Chemical System: Ca-O-P-Sr-Zr
  • Density: 3.105254457298805
  • Atomic Density: 0.0655444987798714
  • Unit Cell Volume: 1067.9767379882212
  • Molar Volume: 9.18786606367244
  • Full Formula: Sr1 Ca1 Zr8 P12 O48
  • Reduced Formula: SrCaZr8(PO4)12
  • Formula Anonymous: ABC8D12E48
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -602.2634037500001
  • Final energy per atom: -8.603762910714286
  • 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.