Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217338

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-1217338
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 4
  • Element list: ['Ti', 'Cr', 'Cu', 'Se']
  • Chemical System: Cr-Cu-Se-Ti
  • Density: 5.581182053675248
  • Atomic Density: 0.04895176471899397
  • Unit Cell Volume: 857.987454407408
  • Molar Volume: 12.302193382751176
  • Full Formula: Ti4 Cr8 Cu6 Se24
  • Reduced Formula: Ti2Cr4(CuSe4)3
  • Formula Anonymous: A2B3C4D12
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -255.29377888
  • Final energy per atom: -6.078423306666666
  • 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.