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Cr4Cd3

Alexandria ALEX

Alex-ID: agm005485392 · Space group: I4/mmm (#139)

Basic Information

Formula
Cr4Cd3
Alex-ID
agm005485392
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.22
ų
Cell a
12.3641
Å
Cell b
12.3641
Å
Cell c
12.3641
Å
α angle
165.77
°
β angle
165.77
°
γ angle
20.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Cd3
Cr
4.00 · 57.1%
Cd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2760
eV/atom
Formation energy
0.2760
eV/atom
Corrected total energy
-39.3325
eV
Raw total energy
-39.3325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
2.7684
Total magnetisation
-0.2466
μB

Additional Information

Prototype ID

A3B4_17_spg139

Decomposition

Cd Cr

Computed at

2023-03-18 00:17:28.461013

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: agm005485392).

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 agm005485392
data_agm005485392
_cell_length_a     12.36410
_cell_length_b     12.36410
_cell_length_c     12.36410
_cell_angle_alpha  165.76824
_cell_angle_beta   165.76824
_cell_angle_gamma  20.17917
_cell_volume       114.22389
_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 0.87702 0.87702 0.00000 1.00000
  Cr2 Cr 0.57968 0.57968 0.00000 1.00000
  Cr3 Cr 0.42032 0.42032 0.00000 1.00000
  Cr4 Cr 0.12298 0.12298 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.70406 0.70406 0.00000 1.00000
  Cd3 Cd 0.29594 0.29594 0.00000 1.00000
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