Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1173254

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-1173254
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['Sr', 'Sm', 'Ta', 'Cu', 'O']
  • Chemical System: Cu-O-Sm-Sr-Ta
  • Density: 6.976799230650298
  • Atomic Density: 0.07723038945377558
  • Unit Cell Volume: 362.551583619279
  • Molar Volume: 7.7976309618436
  • Full Formula: Sr4 Sm2 Ta2 Cu4 O16
  • Reduced Formula: Sr2SmTa(CuO4)2
  • Formula Anonymous: ABC2D2E8
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -213.54804048
  • Final energy per atom: -7.626715731428571
  • 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.