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Ti2CuC

Alexandria ALEX

Alex-ID: agm002806180 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ti2CuC
Alex-ID
agm002806180
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
111.01
ų
Cell a
6.0488
Å
Cell b
6.0488
Å
Cell c
5.2440
Å
α angle
54.78
°
β angle
54.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CuC
C
2.00 · 25.0%
Cu
2.00 · 25.0%
Ti
4.00 · 50.0%

Energy & Stability

Energy above hull
0.6203
eV/atom
Formation energy
0.1098
eV/atom
Corrected total energy
-57.4686
eV
Raw total energy
-57.4686
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
18.6400
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Ti3Cu4 Ti3C2 Cu

Computed at

2016-12-17 06:47:05

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002806180).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm002806180
data_agm002806180
_cell_length_a     6.04881
_cell_length_b     6.04881
_cell_length_c     5.24400
_cell_angle_alpha  54.77869
_cell_angle_beta   54.77869
_cell_angle_gamma  90.00000
_cell_volume       111.01049
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Ti1 Ti 0.56378 0.12500 0.25000 1.00000
  Ti2 Ti 0.18622 0.62500 0.25000 1.00000
  Ti3 Ti 0.37500 0.43622 0.75000 1.00000
  Ti4 Ti 0.87500 0.81378 0.75000 1.00000
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