Sr3Cd22
Alexandria ALEXAlex-ID: agm007759965 · Space group: I4_1/amd (#141)
Basic Information
Formula
Sr3Cd22
Alex-ID
agm007759965
Elements
2
Sites
50
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
1,232.18
ų
Cell a
14.0897
Å
Cell b
14.0897
Å
Cell c
14.0897
Å
α angle
138.14
°
β angle
138.14
°
γ angle
60.69
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cd22
Sr
6.00 · 12.0%
Cd
44.00 · 88.0%
Energy & Stability
Energy above hull
0.0068
eV/atom
Formation energy
-0.1651
eV/atom
Corrected total energy
-59.0291
eV
Raw total energy
-59.0291
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0369
eV
DOS at Fermi level
21.7961
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B22_1_spg141
Decomposition
Sr2Cd17 Sr3Cd11
Computed at
2025-02-13 10:06:20
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: agm007759965).
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 agm007759965
data_agm007759965
_cell_length_a 14.08965
_cell_length_b 14.08965
_cell_length_c 14.08965
_cell_angle_alpha 138.13928
_cell_angle_beta 138.13928
_cell_angle_gamma 60.68976
_cell_volume 1232.18224
_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
Sr1 Sr 0.87795 0.87795 0.00000 1.00000
Sr2 Sr 0.62795 0.12795 0.50000 1.00000
Sr3 Sr 0.87205 0.37205 0.50000 1.00000
Sr4 Sr 0.12205 0.12205 0.00000 1.00000
Sr5 Sr 0.25000 0.75000 0.50000 1.00000
Sr6 Sr 0.50000 0.50000 0.00000 1.00000
Cd1 Cd 0.95799 0.42346 0.00983 1.00000
Cd2 Cd 0.95799 0.94816 0.53453 1.00000
Cd3 Cd 0.17346 0.20799 0.50983 1.00000
Cd4 Cd 0.17346 0.66363 0.96547 1.00000
Cd5 Cd 0.41363 0.42346 0.46547 1.00000
Cd6 Cd 0.41363 0.94816 0.99017 1.00000
Cd7 Cd 0.69816 0.20799 0.03453 1.00000
Cd8 Cd 0.69816 0.66363 0.49017 1.00000
Cd9 Cd 0.79201 0.82654 0.49017 1.00000
Cd10 Cd 0.79201 0.30184 0.96547 1.00000
Cd11 Cd 0.57654 0.04201 0.99017 1.00000
Cd12 Cd 0.57654 0.58637 0.53453 1.00000
Cd13 Cd 0.33637 0.82654 0.03453 1.00000
Cd14 Cd 0.33637 0.30184 0.50983 1.00000
Cd15 Cd 0.05184 0.04201 0.46547 1.00000
Cd16 Cd 0.05184 0.58637 0.00983 1.00000
Cd17 Cd 0.21504 0.99855 0.21648 1.00000
Cd18 Cd 0.74855 0.46504 0.71648 1.00000
Cd19 Cd 0.74855 0.03207 0.28352 1.00000
Cd20 Cd 0.78207 0.99855 0.78352 1.00000
Cd21 Cd 0.53496 0.25145 0.28352 1.00000
Cd22 Cd 0.00145 0.78496 0.78352 1.00000
Cd23 Cd 0.00145 0.21793 0.21648 1.00000
Cd24 Cd 0.96793 0.25145 0.71648 1.00000
Cd25 Cd 0.89092 0.74327 0.14765 1.00000
Cd26 Cd 0.49327 0.14092 0.64765 1.00000
Cd27 Cd 0.49327 0.84562 0.35235 1.00000
Cd28 Cd 0.59562 0.74327 0.85235 1.00000
Cd29 Cd 0.85908 0.50673 0.35235 1.00000
Cd30 Cd 0.25673 0.10908 0.85235 1.00000
Cd31 Cd 0.25673 0.40438 0.14765 1.00000
Cd32 Cd 0.15438 0.50673 0.64765 1.00000
Cd33 Cd 0.54184 0.88564 0.65620 1.00000
Cd34 Cd 0.63564 0.79184 0.15620 1.00000
Cd35 Cd 0.63564 0.47944 0.84380 1.00000
Cd36 Cd 0.22944 0.88564 0.34380 1.00000
Cd37 Cd 0.20816 0.36436 0.84380 1.00000
Cd38 Cd 0.11436 0.45816 0.34380 1.00000
Cd39 Cd 0.11436 0.77056 0.65620 1.00000
Cd40 Cd 0.52056 0.36436 0.15620 1.00000
Cd41 Cd 0.87500 0.62500 0.25000 1.00000
Cd42 Cd 0.37500 0.12500 0.75000 1.00000
Cd43 Cd 0.37500 0.62500 0.25000 1.00000
Cd44 Cd 0.37500 0.62500 0.75000 1.00000
