Sr8Bi14Pd17
Alexandria ALEXAlex-ID: agm017090692 · Space group: I4cm (#108)
Basic Information
Formula
Sr8Bi14Pd17
Alex-ID
agm017090692
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,963.87
ų
Cell a
14.5102
Å
Cell b
14.5102
Å
Cell c
14.5102
Å
α angle
125.23
°
β angle
125.23
°
γ angle
81.16
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr8Bi14Pd17
Sr
16.00 · 20.5%
Bi
28.00 · 35.9%
Pd
34.00 · 43.6%
Energy & Stability
Energy above hull
0.0039
eV/atom
Formation energy
-0.5867
eV/atom
Corrected total energy
-358.0171
eV
Raw total energy
-358.0171
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
44.0153
Total magnetisation
-0.0005
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Sr(BiPd2)2 Sr3Bi5Pd6 Sr(BiPd)2
Computed at
2025-03-08 07:46:01
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: agm017090692).
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 agm017090692
data_agm017090692
_cell_length_a 14.51023
_cell_length_b 14.51023
_cell_length_c 14.51023
_cell_angle_alpha 125.22560
_cell_angle_beta 125.22560
_cell_angle_gamma 81.16469
_cell_volume 1963.87051
_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 0.05976 0.55976 0.98409 1.00000
Sr2 Sr 0.57567 0.07567 0.01591 1.00000
Sr3 Sr 0.07567 0.05976 0.50000 1.00000
Sr4 Sr 0.55976 0.57567 0.50000 1.00000
Sr5 Sr 0.82423 0.82423 0.00000 1.00000
Sr6 Sr 0.32423 0.32423 0.00000 1.00000
Sr7 Sr 0.32417 0.82417 0.50000 1.00000
Sr8 Sr 0.82417 0.32417 0.50000 1.00000
Sr9 Sr 0.58356 0.82263 0.25239 1.00000
Sr10 Sr 0.57025 0.33117 0.74761 1.00000
Sr11 Sr 0.33117 0.58356 0.76092 1.00000
Sr12 Sr 0.08356 0.83117 0.76092 1.00000
Sr13 Sr 0.82263 0.57025 0.23908 1.00000
Sr14 Sr 0.07025 0.32263 0.23908 1.00000
Sr15 Sr 0.83117 0.07025 0.74761 1.00000
Sr16 Sr 0.32263 0.08356 0.25239 1.00000
Bi1 Bi 0.01359 0.75650 0.24565 1.00000
Bi2 Bi 0.51085 0.76794 0.75435 1.00000
Bi3 Bi 0.76794 0.01359 0.25709 1.00000
Bi4 Bi 0.51359 0.26794 0.25709 1.00000
Bi5 Bi 0.75650 0.51085 0.74291 1.00000
Bi6 Bi 0.01085 0.25650 0.74291 1.00000
Bi7 Bi 0.26794 0.01085 0.75435 1.00000
Bi8 Bi 0.25650 0.51359 0.24565 1.00000
Bi9 Bi 0.09715 0.06701 0.27443 1.00000
Bi10 Bi 0.79258 0.82272 0.72557 1.00000
Bi11 Bi 0.82272 0.09715 0.03014 1.00000
Bi12 Bi 0.59715 0.32272 0.03014 1.00000
Bi13 Bi 0.06701 0.79258 0.96986 1.00000
Bi14 Bi 0.29258 0.56701 0.96986 1.00000
Bi15 Bi 0.32272 0.29258 0.72557 1.00000
Bi16 Bi 0.56701 0.59715 0.27443 1.00000
Bi17 Bi 0.62269 0.62269 0.00000 1.00000
Bi18 Bi 0.12269 0.12269 0.00000 1.00000
Bi19 Bi 0.55928 0.05928 0.68445 1.00000
Bi20 Bi 0.37482 0.87482 0.31555 1.00000
Bi21 Bi 0.87482 0.55928 0.50000 1.00000
Bi22 Bi 0.05928 0.37482 0.50000 1.00000
Bi23 Bi 0.11408 0.61408 0.50000 1.00000
Bi24 Bi 0.61408 0.11408 0.50000 1.00000
Bi25 Bi 0.88718 0.38718 0.98956 1.00000
Bi26 Bi 0.39762 0.89762 0.01044 1.00000
Bi27 Bi 0.89762 0.88718 0.50000 1.00000
Bi28 Bi 0.38718 0.39762 0.50000 1.00000
Pd1 Pd 0.91307 0.14806 0.29077 1.00000
Pd2 Pd 0.85728 0.62230 0.70923 1.00000
Pd3 Pd 0.62230 0.91307 0.76502 1.00000
Pd4 Pd 0.41307 0.12230 0.76502 1.00000
Pd5 Pd 0.14806 0.85728 0.23498 1.00000
Pd6 Pd 0.35728 0.64806 0.23498 1.00000
Pd7 Pd 0.12230 0.35728 0.70923 1.00000
Pd8 Pd 0.64806 0.41307 0.29077 1.00000
Pd9 Pd 0.81038 0.31038 0.72390 1.00000
Pd10 Pd 0.58648 0.08648 0.27610 1.00000
Pd11 Pd 0.08648 0.81038 0.50000 1.00000
Pd12 Pd 0.31038 0.58648 0.50000 1.00000
Pd13 Pd 0.07735 0.57735 0.75041 1.00000
Pd14 Pd 0.82694 0.32694 0.24959 1.00000
Pd15 Pd 0.32694 0.07735 0.50000 1.00000
Pd16 Pd 0.57735 0.82694 0.50000 1.00000
Pd17 Pd 0.75455 0.25455 0.97028 1.00000
Pd18 Pd 0.28427 0.78427 0.02972 1.00000
Pd19 Pd 0.78427 0.75455 0.50000 1.00000
Pd20 Pd 0.25455 0.28427 0.50000 1.00000
Pd21 Pd 0.81918 0.81442 0.23565 1.00000
Pd22 Pd 0.57877 0.58353 0.76435 1.00000
Pd23 Pd 0.58353 0.81918 0.00476 1.00000
Pd24 Pd 0.31918 0.08353 0.00476 1.00000
Pd25 Pd 0.81442 0.57877 0.99524 1.00000
Pd26 Pd 0.07877 0.31442 0.99524 1.00000
Pd27 Pd 0.08353 0.07877 0.76435 1.00000
Pd28 Pd 0.31442 0.31918 0.23565 1.00000
Pd29 Pd 0.30910 0.80910 0.73518 1.00000
Pd30 Pd 0.07392 0.57392 0.26482 1.00000
Pd31 Pd 0.57392 0.30910 0.50000 1.00000
Pd32 Pd 0.80910 0.07392 0.50000 1.00000
Pd33 Pd 0.99511 0.99511 1.00000 1.00000
Pd34 Pd 0.49511 0.49511 1.00000 1.00000
