Ca4Si9Pd13
Alexandria ALEXAlex-ID: agm008595271 · Space group: Pmmn (#59)
Basic Information
Formula
Ca4Si9Pd13
Alex-ID
agm008595271
Elements
3
Sites
52
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
877.45
ų
Cell a
4.0581
Å
Cell b
11.1141
Å
Cell c
19.4549
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca4Si9Pd13
Ca
8.00 · 15.4%
Si
18.00 · 34.6%
Pd
26.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7831
eV/atom
Corrected total energy
-289.3646
eV
Raw total energy
-289.3646
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0466
eV
DOS at Fermi level
25.5572
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A4B9C13_0_spg59
Decomposition
Ca4Si9Pd13
Computed at
2024-10-26 04:40:10.079253
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: agm008595271).
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 agm008595271
data_agm008595271
_cell_length_a 4.05810
_cell_length_b 11.11408
_cell_length_c 19.45490
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 877.45491
_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
Ca1 Ca 0.50000 0.00000 0.51786 1.00000
Ca2 Ca 0.00000 0.50000 0.48214 1.00000
Ca3 Ca 0.00000 0.68789 0.29296 1.00000
Ca4 Ca 0.50000 0.81211 0.70704 1.00000
Ca5 Ca 0.50000 0.18789 0.70704 1.00000
Ca6 Ca 0.00000 0.31211 0.29296 1.00000
Ca7 Ca 0.00000 0.00000 0.97778 1.00000
Ca8 Ca 0.50000 0.50000 0.02222 1.00000
Si1 Si 0.50000 0.68862 0.42021 1.00000
Si2 Si 0.00000 0.50000 0.89802 1.00000
Si3 Si 0.50000 0.00000 0.10198 1.00000
Si4 Si 0.50000 0.50000 0.60480 1.00000
Si5 Si 0.00000 0.00000 0.39520 1.00000
Si6 Si 0.00000 0.31732 0.08465 1.00000
Si7 Si 0.50000 0.18268 0.91535 1.00000
Si8 Si 0.50000 0.81732 0.91535 1.00000
Si9 Si 0.00000 0.81138 0.57979 1.00000
Si10 Si 0.00000 0.18862 0.57979 1.00000
Si11 Si 0.50000 0.31138 0.42021 1.00000
Si12 Si 0.00000 0.00000 0.76715 1.00000
Si13 Si 0.00000 0.68268 0.08465 1.00000
Si14 Si 0.50000 0.50000 0.23285 1.00000
Si15 Si 0.50000 0.87526 0.22819 1.00000
Si16 Si 0.50000 0.12474 0.22819 1.00000
Si17 Si 0.00000 0.37526 0.77181 1.00000
Si18 Si 0.00000 0.62474 0.77181 1.00000
Pd1 Pd 0.50000 0.69981 0.54710 1.00000
Pd2 Pd 0.50000 0.19039 0.03957 1.00000
Pd3 Pd 0.50000 0.80961 0.03957 1.00000
Pd4 Pd 0.00000 0.69039 0.96043 1.00000
Pd5 Pd 0.50000 0.37406 0.85489 1.00000
Pd6 Pd 0.00000 0.12594 0.14511 1.00000
Pd7 Pd 0.00000 0.87406 0.14511 1.00000
Pd8 Pd 0.50000 0.62594 0.85489 1.00000
Pd9 Pd 0.00000 0.80019 0.45290 1.00000
Pd10 Pd 0.00000 0.19981 0.45290 1.00000
Pd11 Pd 0.50000 0.30019 0.54710 1.00000
Pd12 Pd 0.50000 0.00000 0.84151 1.00000
Pd13 Pd 0.00000 0.50000 0.15849 1.00000
Pd14 Pd 0.00000 0.00000 0.64209 1.00000
Pd15 Pd 0.50000 0.50000 0.35791 1.00000
Pd16 Pd 0.00000 0.00000 0.26971 1.00000
Pd17 Pd 0.50000 0.50000 0.73029 1.00000
Pd18 Pd 0.50000 0.68354 0.16419 1.00000
Pd19 Pd 0.00000 0.81646 0.83581 1.00000
Pd20 Pd 0.00000 0.18354 0.83581 1.00000
Pd21 Pd 0.50000 0.31646 0.16419 1.00000
Pd22 Pd 0.00000 0.62453 0.64480 1.00000
Pd23 Pd 0.50000 0.87547 0.35520 1.00000
Pd24 Pd 0.50000 0.12453 0.35520 1.00000
Pd25 Pd 0.00000 0.37547 0.64480 1.00000
Pd26 Pd 0.00000 0.30961 0.96043 1.00000
