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CrCd

Alexandria ALEX

Alex-ID: agm005430833 · Space group: C2/m (#12)

Basic Information

Formula
CrCd
Alex-ID
agm005430833
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.22
ų
Cell a
4.9515
Å
Cell b
4.9515
Å
Cell c
7.4556
Å
α angle
70.60
°
β angle
70.60
°
γ angle
34.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd
Cr
3.00 · 50.0%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.4038
eV/atom
Formation energy
0.4038
eV/atom
Corrected total energy
-29.2179
eV
Raw total energy
-29.2179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
4.1595
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB_1526_spg12

Decomposition

Cd Cr

Computed at

2023-03-20 16:11:23.088494

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: agm005430833).

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 agm005430833
data_agm005430833
_cell_length_a     4.95148
_cell_length_b     4.95148
_cell_length_c     7.45561
_cell_angle_alpha  70.59650
_cell_angle_beta   70.59650
_cell_angle_gamma  34.97567
_cell_volume       98.21876
_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
  Cr1 Cr 0.33439 0.33439 0.40416 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.66561 0.66561 0.59584 1.00000
  Cd1 Cd 0.32267 0.32267 0.80598 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.67733 0.67733 0.19402 1.00000
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