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CdMo2

Alexandria ALEX

Alex-ID: agm005482716 · Space group: I4_1/amd (#141)

Basic Information

Formula
CdMo2
Alex-ID
agm005482716
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
110.74
ų
Cell a
12.6951
Å
Cell b
12.6951
Å
Cell c
12.6951
Å
α angle
166.55
°
β angle
166.55
°
γ angle
19.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdMo2
Cd
2.00 · 33.3%
Mo
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6765
eV/atom
Formation energy
0.6765
eV/atom
Corrected total energy
-41.1123
eV
Raw total energy
-41.1123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
6.2832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

Mo Cd

Computed at

2023-03-21 15:04:57.948124

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: agm005482716).

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 agm005482716
data_agm005482716
_cell_length_a     12.69515
_cell_length_b     12.69515
_cell_length_c     12.69515
_cell_angle_alpha  166.54616
_cell_angle_beta   166.54616
_cell_angle_gamma  19.07083
_cell_volume       110.74436
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  Mo1 Mo 0.33672 0.83672 0.50000 1.00000
  Mo2 Mo 0.16328 0.66328 0.50000 1.00000
  Mo3 Mo 0.58672 0.58672 0.00000 1.00000
  Mo4 Mo 0.41328 0.41328 0.00000 1.00000
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