Sc3Cd22
Alexandria ALEXAlex-ID: agm007759911 · Space group: I4_1/amd (#141)
Basic Information
Formula
Sc3Cd22
Alex-ID
agm007759911
Elements
2
Sites
50
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
1,132.34
ų
Cell a
13.6364
Å
Cell b
13.6364
Å
Cell c
13.6364
Å
α angle
137.78
°
β angle
137.78
°
γ angle
61.24
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sc3Cd22
Sc
6.00 · 12.0%
Cd
44.00 · 88.0%
Energy & Stability
Energy above hull
0.1046
eV/atom
Formation energy
0.0006
eV/atom
Corrected total energy
-78.5976
eV
Raw total energy
-78.5976
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5207
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B22_1_spg141
Decomposition
ScCd7 Cd
Computed at
2024-06-01 17:47:54.394396
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: agm007759911).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007759911
data_agm007759911
_cell_length_a 13.63642
_cell_length_b 13.63642
_cell_length_c 13.63642
_cell_angle_alpha 137.77742
_cell_angle_beta 137.77742
_cell_angle_gamma 61.24406
_cell_volume 1132.33880
_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
Sc1 Sc 0.62477 0.12477 0.50000 1.00000
Sc2 Sc 0.87477 0.87477 0.00000 1.00000
Sc3 Sc 0.12523 0.12523 0.00000 1.00000
Sc4 Sc 0.87523 0.37523 0.50000 1.00000
Sc5 Sc 0.50000 0.50000 0.00000 1.00000
Sc6 Sc 0.25000 0.75000 0.50000 1.00000
Cd1 Cd 0.71329 0.20206 0.04606 1.00000
Cd2 Cd 0.15600 0.20206 0.48876 1.00000
Cd3 Cd 0.41723 0.40600 0.45394 1.00000
Cd4 Cd 0.95206 0.40600 0.98876 1.00000
Cd5 Cd 0.71329 0.66723 0.51124 1.00000
Cd6 Cd 0.15600 0.66723 0.95394 1.00000
Cd7 Cd 0.41723 0.96329 0.01124 1.00000
Cd8 Cd 0.95206 0.96329 0.54606 1.00000
Cd9 Cd 0.03671 0.04794 0.45394 1.00000
Cd10 Cd 0.59400 0.04794 0.01124 1.00000
Cd11 Cd 0.33277 0.84400 0.04606 1.00000
Cd12 Cd 0.79794 0.84400 0.51124 1.00000
Cd13 Cd 0.03671 0.58277 0.98876 1.00000
Cd14 Cd 0.59400 0.58277 0.54606 1.00000
Cd15 Cd 0.33277 0.28671 0.48876 1.00000
Cd16 Cd 0.79794 0.28671 0.95394 1.00000
Cd17 Cd 0.73923 0.44796 0.70873 1.00000
Cd18 Cd 0.78050 0.98923 0.79127 1.00000
Cd19 Cd 0.19796 0.98923 0.20873 1.00000
Cd20 Cd 0.73923 0.03050 0.29127 1.00000
Cd21 Cd 0.01077 0.80204 0.79127 1.00000
Cd22 Cd 0.96950 0.26077 0.70873 1.00000
Cd23 Cd 0.55204 0.26077 0.29127 1.00000
Cd24 Cd 0.01077 0.21950 0.20873 1.00000
Cd25 Cd 0.49492 0.14706 0.65214 1.00000
Cd26 Cd 0.59278 0.74492 0.84786 1.00000
Cd27 Cd 0.89706 0.74492 0.15214 1.00000
Cd28 Cd 0.49492 0.84278 0.34786 1.00000
Cd29 Cd 0.25508 0.10294 0.84786 1.00000
Cd30 Cd 0.15722 0.50508 0.65214 1.00000
Cd31 Cd 0.85294 0.50508 0.34786 1.00000
Cd32 Cd 0.25508 0.40722 0.15214 1.00000
Cd33 Cd 0.62467 0.78634 0.16167 1.00000
Cd34 Cd 0.21300 0.87467 0.33833 1.00000
Cd35 Cd 0.53634 0.87467 0.66167 1.00000
Cd36 Cd 0.62467 0.46300 0.83833 1.00000
Cd37 Cd 0.12533 0.46366 0.33833 1.00000
Cd38 Cd 0.53700 0.37533 0.16167 1.00000
Cd39 Cd 0.21366 0.37533 0.83833 1.00000
Cd40 Cd 0.12533 0.78700 0.66167 1.00000
Cd41 Cd 0.37500 0.12500 0.75000 1.00000
Cd42 Cd 0.37500 0.62500 0.75000 1.00000
Cd43 Cd 0.87500 0.62500 0.25000 1.00000
Cd44 Cd 0.37500 0.62500 0.25000 1.00000
