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TiCdMo

Alexandria ALEX

Alex-ID: agm005658806 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
TiCdMo
Alex-ID
agm005658806
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
107.66
ų
Cell a
4.2825
Å
Cell b
2.9147
Å
Cell c
9.7572
Å
α angle
99.27
°
β angle
63.97
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiCdMo
Ti
2.00 · 33.3%
Cd
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
0.0341
eV/atom
Corrected total energy
-39.0944
eV
Raw total energy
-39.0944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.6352
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_684_spg38

Decomposition

Ti2CdMo Cd TiMo2

Computed at

2023-06-19 12:48:37.456998

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: agm005658806).

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 agm005658806
data_agm005658806
_cell_length_a     4.28249
_cell_length_b     2.91474
_cell_length_c     9.75720
_cell_angle_alpha  99.27457
_cell_angle_beta   63.97267
_cell_angle_gamma  89.98393
_cell_volume       107.66383
_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 0.98833 0.43995 0.85550 1.00000
  Ti2 Ti 0.04777 0.61152 0.29535 1.00000
  Cd1 Cd 0.67571 0.83285 0.66797 1.00000
  Cd2 Cd 0.36033 0.21802 0.48294 1.00000
  Mo1 Mo 0.33584 0.13612 0.00756 1.00000
  Mo2 Mo 0.70041 0.91607 0.14315 1.00000
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