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Cd4Mo

Alexandria ALEX

Alex-ID: agm005411226 · Space group: I4/m (#87)

Basic Information

Formula
Cd4Mo
Alex-ID
agm005411226
Elements
2
Sites
5
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
102.25
ų
Cell a
5.3101
Å
Cell b
5.3101
Å
Cell c
5.3101
Å
α angle
99.71
°
β angle
99.71
°
γ angle
131.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Mo
Cd
4.00 · 80.0%
Mo
1.00 · 20.0%

Energy & Stability

Energy above hull
0.4249
eV/atom
Formation energy
0.4249
eV/atom
Corrected total energy
-12.4007
eV
Raw total energy
-12.4007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2809
Total magnetisation
2.1773
μB

Additional Information

Prototype ID

AB4_0_spg87

Decomposition

Mo Cd

Computed at

2023-03-17 18:20:31.443123

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: agm005411226).

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 agm005411226
data_agm005411226
_cell_length_a     5.31007
_cell_length_b     5.31007
_cell_length_c     5.31007
_cell_angle_alpha  99.71213
_cell_angle_beta   99.71213
_cell_angle_gamma  131.49876
_cell_volume       102.24573
_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
  Cd1 Cd 0.39865 0.79377 0.19243 1.00000
  Cd2 Cd 0.60135 0.20623 0.80757 1.00000
  Cd3 Cd 0.79377 0.60135 0.39512 1.00000
  Cd4 Cd 0.20623 0.39865 0.60488 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
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