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HEAS Data Platform · Materials Science Database

Sr8As11Pd18

Alexandria ALEX

Alex-ID: agm008293374 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
Sr8As11Pd18
Alex-ID
agm008293374
Elements
3
Sites
74
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
1,528.42
ų
Cell a
20.1743
Å
Cell b
20.1743
Å
Cell c
4.3363
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8As11Pd18
Sr
16.00 · 21.6%
As
22.00 · 29.7%
Pd
36.00 · 48.6%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.7715
eV/atom
Corrected total energy
-373.3568
eV
Raw total energy
-373.3568
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0423
eV
DOS at Fermi level
45.8442
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A8B11C18_0_spg187

Decomposition

Sr2As4Pd7 SrAsPd3 SrAsPd

Computed at

2024-05-28 10:45:56.879494

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: agm008293374).

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 agm008293374
data_agm008293374
_cell_length_a     20.17426
_cell_length_b     20.17426
_cell_length_c     4.33628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1528.41991
_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 0.14305 0.85695 0.50000 1.00000
  Sr2 Sr 0.14305 0.28611 0.50000 1.00000
  Sr3 Sr 0.71389 0.85695 0.50000 1.00000
  Sr4 Sr 0.92869 0.07131 0.50000 1.00000
  Sr5 Sr 0.92869 0.85739 0.50000 1.00000
  Sr6 Sr 0.14261 0.07131 0.50000 1.00000
  Sr7 Sr 0.44485 0.55515 0.00000 1.00000
  Sr8 Sr 0.44485 0.88969 0.00000 1.00000
  Sr9 Sr 0.11031 0.55515 0.00000 1.00000
  Sr10 Sr 0.66688 0.54731 0.00000 1.00000
  Sr11 Sr 0.45269 0.11957 0.00000 1.00000
  Sr12 Sr 0.45269 0.33312 0.00000 1.00000
  Sr13 Sr 0.88043 0.33312 0.00000 1.00000
  Sr14 Sr 0.88043 0.54731 0.00000 1.00000
  Sr15 Sr 0.66688 0.11957 0.00000 1.00000
  Sr16 Sr 0.66667 0.33333 0.00000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  As2 As 0.81216 0.18784 0.50000 1.00000
  As3 As 0.81216 0.62432 0.50000 1.00000
  As4 As 0.37568 0.18784 0.50000 1.00000
  As5 As 0.78455 0.78297 0.00000 1.00000
  As6 As 0.21703 0.00158 0.00000 1.00000
  As7 As 0.21703 0.21545 0.00000 1.00000
  As8 As 0.99842 0.21545 0.00000 1.00000
  As9 As 0.99842 0.78297 0.00000 1.00000
  As10 As 0.78455 0.00158 0.00000 1.00000
  As11 As 0.21442 0.78558 0.00000 1.00000
  As12 As 0.21442 0.42883 0.00000 1.00000
  As13 As 0.57117 0.78558 0.00000 1.00000
  As14 As 0.02296 0.40407 0.50000 1.00000
  As15 As 0.59593 0.61889 0.50000 1.00000
  As16 As 0.59593 0.97704 0.50000 1.00000
  As17 As 0.38111 0.97704 0.50000 1.00000
  As18 As 0.38111 0.40407 0.50000 1.00000
  As19 As 0.02296 0.61889 0.50000 1.00000
  As20 As 0.59478 0.40522 0.50000 1.00000
  As21 As 0.59478 0.18956 0.50000 1.00000
  As22 As 0.81044 0.40522 0.50000 1.00000
  Pd1 Pd 0.37851 0.62149 0.50000 1.00000
  Pd2 Pd 0.37851 0.75702 0.50000 1.00000
  Pd3 Pd 0.24298 0.62149 0.50000 1.00000
  Pd4 Pd 0.74164 0.70373 0.50000 1.00000
  Pd5 Pd 0.29627 0.03791 0.50000 1.00000
  Pd6 Pd 0.29627 0.25836 0.50000 1.00000
  Pd7 Pd 0.96209 0.25836 0.50000 1.00000
  Pd8 Pd 0.96209 0.70373 0.50000 1.00000
  Pd9 Pd 0.74164 0.03791 0.50000 1.00000
  Pd10 Pd 0.06427 0.36344 0.00000 1.00000
  Pd11 Pd 0.63656 0.70083 0.00000 1.00000
  Pd12 Pd 0.63656 0.93573 0.00000 1.00000
  Pd13 Pd 0.29917 0.93573 0.00000 1.00000
  Pd14 Pd 0.29917 0.36344 0.00000 1.00000
  Pd15 Pd 0.06427 0.70083 0.00000 1.00000
  Pd16 Pd 0.85159 0.14841 0.00000 1.00000
  Pd17 Pd 0.85159 0.70318 0.00000 1.00000
  Pd18 Pd 0.29682 0.14841 0.00000 1.00000
  Pd19 Pd 0.07288 0.92712 0.00000 1.00000
  Pd20 Pd 0.07288 0.14576 0.00000 1.00000
  Pd21 Pd 0.85424 0.92712 0.00000 1.00000
  Pd22 Pd 0.73977 0.26023 0.50000 1.00000
  Pd23 Pd 0.73977 0.47954 0.50000 1.00000
  Pd24 Pd 0.52046 0.26023 0.50000 1.00000
  Pd25 Pd 0.16233 0.46065 0.50000 1.00000
  Pd26 Pd 0.53935 0.70168 0.50000 1.00000
  Pd27 Pd 0.53935 0.83767 0.50000 1.00000
  Pd28 Pd 0.29832 0.83767 0.50000 1.00000
  Pd29 Pd 0.29832 0.46065 0.50000 1.00000
  Pd30 Pd 0.16233 0.70168 0.50000 1.00000
  Pd31 Pd 0.28231 0.71769 0.00000 1.00000
  Pd32 Pd 0.28231 0.56462 0.00000 1.00000
  Pd33 Pd 0.43538 0.71769 0.00000 1.00000
  Pd34 Pd 0.52277 0.47723 0.50000 1.00000
  Pd35 Pd 0.52277 0.04554 0.50000 1.00000
  Pd36 Pd 0.95446 0.47723 0.50000 1.00000
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