Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-754563

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-754563
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 5
  • Element list: ['Li', 'Ti', 'Mn', 'Cu', 'O']
  • Chemical System: Cu-Li-Mn-O-Ti
  • Density: 4.333451121649629
  • Atomic Density: 0.09942386344560884
  • Unit Cell Volume: 281.62253034270566
  • Molar Volume: 6.057037567539803
  • Full Formula: Li4 Ti2 Mn3 Cu3 O16
  • Reduced Formula: Li4Ti2Mn3Cu3O16
  • Formula Anonymous: A2B3C3D4E16
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -199.77414971
  • Final energy per atom: -7.134791061071428
  • 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.