Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218859

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-1218859
  • 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: 30
  • Number of elements: 4
  • Element list: ['Sr', 'Ca', 'Ti', 'O']
  • Chemical System: Ca-O-Sr-Ti
  • Density: 4.601666190981033
  • Atomic Density: 0.0826540032190344
  • Unit Cell Volume: 362.9588263317329
  • Molar Volume: 7.285963807513633
  • Full Formula: Sr4 Ca2 Ti6 O18
  • Reduced Formula: Sr2CaTi3O9
  • Formula Anonymous: AB2C3D9
  • Spacegroup Number: 42
  • Spacegroup Symbol: Fmm2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -253.28940773
  • Final energy per atom: -8.442980257666667
  • 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.