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TiCuMo

Alexandria ALEX

Alex-ID: agm005690845 · Space group: Cmcm (#63)

Basic Information

Formula
TiCuMo
Alex-ID
agm005690845
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
87.67
ų
Cell a
4.0536
Å
Cell b
3.2856
Å
Cell c
7.9085
Å
α angle
101.99
°
β angle
120.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCuMo
Ti
2.00 · 33.3%
Cu
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1529
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-45.7365
eV
Raw total energy
-45.7365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
4.2117
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_30_spg11

Decomposition

TiCuMo

Computed at

2023-06-18 13:11:31.423652

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: agm005690845).

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 agm005690845
data_agm005690845
_cell_length_a     4.05364
_cell_length_b     3.28559
_cell_length_c     7.90846
_cell_angle_alpha  101.98914
_cell_angle_beta   120.91961
_cell_angle_gamma  90.00000
_cell_volume       87.67227
_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
  Ti1 Ti 0.17197 0.40759 0.23711 1.00000
  Ti2 Ti 0.02177 0.58225 0.58644 1.00000
  Cu1 Cu 0.84704 0.74500 0.91192 1.00000
  Cu2 Cu 0.34670 0.24484 0.91162 1.00000
  Mo1 Mo 0.52106 0.08188 0.58569 1.00000
  Mo2 Mo 0.67268 0.90797 0.23786 1.00000
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