Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1217098

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-1217098
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 6
  • Number of elements: 3
  • Element list: ['Ti', 'Cu', 'Ag']
  • Chemical System: Ag-Cu-Ti
  • Density: 6.12503602252768
  • Atomic Density: 0.060988104294692605
  • Unit Cell Volume: 98.37984094419771
  • Molar Volume: 9.874287501872832
  • Full Formula: Ti4 Cu1 Ag1
  • Reduced Formula: Ti4CuAg
  • Formula Anonymous: ABC4
  • Spacegroup Number: 123
  • Spacegroup Symbol: P4/mmm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -39.03777859
  • Final energy per atom: -6.506296431666667
  • 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.