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CrCd

Alexandria ALEX

Alex-ID: agm005495338 · Space group: Pnma (#62)

Basic Information

Formula
CrCd
Alex-ID
agm005495338
Elements
2
Sites
8
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
142.01
ų
Cell a
2.9145
Å
Cell b
6.0945
Å
Cell c
7.9950
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd
Cr
4.00 · 50.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5776
eV/atom
Formation energy
0.5776
eV/atom
Corrected total energy
-37.5673
eV
Raw total energy
-37.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0489
eV
DOS at Fermi level
5.8242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_120_spg11

Decomposition

Cd Cr

Computed at

2023-03-18 19:32:36.977155

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: agm005495338).

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 agm005495338
data_agm005495338
_cell_length_a     2.91446
_cell_length_b     6.09450
_cell_length_c     7.99496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.00797
_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 0.25000 0.62211 0.01329 1.00000
  Cr2 Cr 0.75000 0.12211 0.48671 1.00000
  Cr3 Cr 0.25000 0.87789 0.51329 1.00000
  Cr4 Cr 0.75000 0.37789 0.98671 1.00000
  Cd1 Cd 0.25000 0.06108 0.18077 1.00000
  Cd2 Cd 0.75000 0.56108 0.31923 1.00000
  Cd3 Cd 0.25000 0.43892 0.68077 1.00000
  Cd4 Cd 0.75000 0.93892 0.81923 1.00000
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