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CrCd2

Alexandria ALEX

Alex-ID: agm005456663 · Space group: Cmcm (#63)

Basic Information

Formula
CrCd2
Alex-ID
agm005456663
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.92
ų
Cell a
7.8520
Å
Cell b
7.8520
Å
Cell c
4.8843
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd2
Cr
2.00 · 33.3%
Cd
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4158
eV/atom
Formation energy
0.4158
eV/atom
Corrected total energy
-20.4465
eV
Raw total energy
-20.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0111
eV
DOS at Fermi level
3.0813
Total magnetisation
7.7092
μB

Additional Information

Prototype ID

AB2_1912_spg63

Decomposition

Cd Cr

Computed at

2023-03-20 16:18:29.190487

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: agm005456663).

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 agm005456663
data_agm005456663
_cell_length_a     7.85198
_cell_length_b     7.85198
_cell_length_c     4.88433
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.32423
_cell_volume       120.92457
_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 0.22327 0.77673 0.75000 1.00000
  Cr2 Cr 0.77673 0.22327 0.25000 1.00000
  Cd1 Cd 0.87833 0.12167 0.75000 1.00000
  Cd2 Cd 0.12167 0.87833 0.25000 1.00000
  Cd3 Cd 0.43810 0.56190 0.25000 1.00000
  Cd4 Cd 0.56190 0.43810 0.75000 1.00000
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