Sr8Sb14Pd17
Alexandria ALEXAlex-ID: agm017004347 · Space group: I4cm (#108)
Basic Information
Formula
Sr8Sb14Pd17
Alex-ID
agm017004347
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,820.36
ų
Cell a
14.1988
Å
Cell b
14.1988
Å
Cell c
12.9508
Å
α angle
62.85
°
β angle
117.15
°
γ angle
125.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr8Sb14Pd17
Sr
16.00 · 20.5%
Sb
28.00 · 35.9%
Pd
34.00 · 43.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7746
eV/atom
Corrected total energy
-379.4313
eV
Raw total energy
-379.4313
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
47.2943
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Sr8Sb14Pd17
Computed at
2024-12-14 08:19:13.569885
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: agm017004347).
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 agm017004347
data_agm017004347
_cell_length_a 14.19877
_cell_length_b 14.19877
_cell_length_c 12.95079
_cell_angle_alpha 62.85473
_cell_angle_beta 117.14527
_cell_angle_gamma 125.70025
_cell_volume 1820.36383
_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 0.93849 0.08079 0.92036 1.00000
Sr2 Sr 0.41902 0.56139 0.43981 1.00000
Sr3 Sr 0.91921 0.06151 0.42036 1.00000
Sr4 Sr 0.43861 0.58098 0.93981 1.00000
Sr5 Sr 0.17233 0.32772 0.17356 1.00000
Sr6 Sr 0.67228 0.82767 0.67356 1.00000
Sr7 Sr 0.67632 0.82390 0.17743 1.00000
Sr8 Sr 0.17610 0.32368 0.67743 1.00000
Sr9 Sr 0.41830 0.07080 0.67314 1.00000
Sr10 Sr 0.42928 0.08176 0.17675 1.00000
Sr11 Sr 0.67203 0.32441 0.43048 1.00000
Sr12 Sr 0.91824 0.57072 0.67675 1.00000
Sr13 Sr 0.17558 0.82811 0.41941 1.00000
Sr14 Sr 0.92920 0.58170 0.17314 1.00000
Sr15 Sr 0.17189 0.82442 0.91941 1.00000
Sr16 Sr 0.67559 0.32797 0.93048 1.00000
Sb1 Sb 0.98601 0.01459 0.22999 1.00000
Sb2 Sb 0.48538 0.51420 0.24386 1.00000
Sb3 Sb 0.22883 0.25735 0.48672 1.00000
Sb4 Sb 0.48580 0.51462 0.74386 1.00000
Sb5 Sb 0.24265 0.27146 0.98712 1.00000
Sb6 Sb 0.98541 0.01399 0.72999 1.00000
Sb7 Sb 0.72854 0.75735 0.48712 1.00000
Sb8 Sb 0.74265 0.77117 0.98672 1.00000
Sb9 Sb 0.90043 0.29507 0.17400 1.00000
Sb10 Sb 0.20507 0.59970 0.93382 1.00000
Sb11 Sb 0.17279 0.56752 0.20611 1.00000
Sb12 Sb 0.40030 0.79493 0.43382 1.00000
Sb13 Sb 0.93266 0.32724 0.90150 1.00000
Sb14 Sb 0.70493 0.09957 0.67400 1.00000
Sb15 Sb 0.67276 0.06734 0.40150 1.00000
Sb16 Sb 0.43248 0.82721 0.70611 1.00000
Sb17 Sb 0.37300 0.12708 0.37409 1.00000
Sb18 Sb 0.87292 0.62700 0.87409 1.00000
Sb19 Sb 0.44446 0.87325 0.12793 1.00000
Sb20 Sb 0.62727 0.05560 0.94555 1.00000
Sb21 Sb 0.12675 0.55554 0.62793 1.00000
Sb22 Sb 0.94440 0.37273 0.44555 1.00000
Sb23 Sb 0.87256 0.62759 0.37369 1.00000
Sb24 Sb 0.37241 0.12744 0.87369 1.00000
Sb25 Sb 0.11598 0.89324 0.10796 1.00000
Sb26 Sb 0.60677 0.38414 0.61704 1.00000
Sb27 Sb 0.10676 0.88402 0.60796 1.00000
Sb28 Sb 0.61586 0.39323 0.11704 1.00000
Pd1 Pd 0.08520 0.35764 0.37148 1.00000
Pd2 Pd 0.14253 0.41523 0.85817 1.00000
Pd3 Pd 0.37043 0.64318 0.14359 1.00000
Pd4 Pd 0.58477 0.85747 0.35817 1.00000
Pd5 Pd 0.85726 0.12978 0.08626 1.00000
Pd6 Pd 0.64236 0.91480 0.87148 1.00000
Pd7 Pd 0.87022 0.14274 0.58626 1.00000
Pd8 Pd 0.35682 0.62957 0.64359 1.00000
Pd9 Pd 0.17889 0.08235 0.91906 1.00000
Pd10 Pd 0.41794 0.32127 0.68016 1.00000
Pd11 Pd 0.91765 0.82111 0.41906 1.00000
Pd12 Pd 0.67873 0.58206 0.18016 1.00000
Pd13 Pd 0.92252 0.33089 0.67023 1.00000
Pd14 Pd 0.16901 0.57754 0.42350 1.00000
Pd15 Pd 0.66911 0.07748 0.17023 1.00000
Pd16 Pd 0.42246 0.83099 0.92350 1.00000
Pd17 Pd 0.25104 0.78555 0.21564 1.00000
Pd18 Pd 0.71459 0.24920 0.75196 1.00000
Pd19 Pd 0.21445 0.74896 0.71564 1.00000
Pd20 Pd 0.75080 0.28541 0.25196 1.00000
Pd21 Pd 0.17592 0.07478 0.41974 1.00000
Pd22 Pd 0.42533 0.32440 0.18373 1.00000
Pd23 Pd 0.41849 0.31747 0.42637 1.00000
Pd24 Pd 0.67560 0.57467 0.68373 1.00000
Pd25 Pd 0.18252 0.08155 0.17691 1.00000
Pd26 Pd 0.92522 0.82408 0.91974 1.00000
Pd27 Pd 0.91845 0.81748 0.67691 1.00000
Pd28 Pd 0.68253 0.58151 0.92637 1.00000
Pd29 Pd 0.68140 0.57199 0.42931 1.00000
Pd30 Pd 0.92823 0.81877 0.18251 1.00000
Pd31 Pd 0.42801 0.31860 0.92931 1.00000
Pd32 Pd 0.18123 0.07177 0.68251 1.00000
Pd33 Pd 0.00191 0.49815 0.00300 1.00000
Pd34 Pd 0.50185 0.99809 0.50300 1.00000
