Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1345328

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-1345328
  • 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: 24
  • Number of elements: 4
  • Element list: ['Sr', 'Ta', 'Cu', 'O']
  • Chemical System: Cu-O-Sr-Ta
  • Density: 5.132721651835688
  • Atomic Density: 0.06231056967743628
  • Unit Cell Volume: 385.1673981515661
  • Molar Volume: 9.664717865965395
  • Full Formula: Sr4 Ta2 Cu4 O14
  • Reduced Formula: Sr2TaCu2O7
  • Formula Anonymous: AB2C2D7
  • Spacegroup Number: 46
  • Spacegroup Symbol: Ima2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -168.41308374
  • Final energy per atom: -7.017211822499999
  • 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.