CaAsPd
Alexandria ALEXAlex-ID: agm005262806 · Space group: Pnma (#62)
Basic Information
Formula
CaAsPd
Alex-ID
agm005262806
Elements
3
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,056.90
ų
Cell a
7.1989
Å
Cell b
8.7279
Å
Cell c
16.8214
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CaAsPd
Ca
16.00 · 33.3%
As
16.00 · 33.3%
Pd
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0169
eV/atom
Formation energy
-0.9435
eV/atom
Corrected total energy
-234.7968
eV
Raw total energy
-234.7968
eV
Electronic Structure
Indirect band gap
0.1502
eV
Direct band gap
0.2656
eV
DOS at Fermi level
16.9298
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC_14046_spg1
Decomposition
CaAsPd
Computed at
2024-10-04 00:02:20
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: agm005262806).
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 agm005262806
data_agm005262806
_cell_length_a 7.19887
_cell_length_b 8.72788
_cell_length_c 16.82136
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1056.90055
_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 0.76502 0.00744 0.18784 1.00000
Ca2 Ca 0.26502 0.49256 0.31216 1.00000
Ca3 Ca 0.23498 0.50744 0.81216 1.00000
Ca4 Ca 0.73498 0.99256 0.68784 1.00000
Ca5 Ca 0.23498 0.99256 0.81216 1.00000
Ca6 Ca 0.73498 0.50744 0.68784 1.00000
Ca7 Ca 0.76502 0.49256 0.18784 1.00000
Ca8 Ca 0.26502 0.00744 0.31216 1.00000
Ca9 Ca 0.25137 0.02059 0.06101 1.00000
Ca10 Ca 0.75137 0.47941 0.43899 1.00000
Ca11 Ca 0.74863 0.52059 0.93899 1.00000
Ca12 Ca 0.24863 0.97941 0.56101 1.00000
Ca13 Ca 0.74863 0.97941 0.93899 1.00000
Ca14 Ca 0.24863 0.52059 0.56101 1.00000
Ca15 Ca 0.25137 0.47941 0.06101 1.00000
Ca16 Ca 0.75137 0.02059 0.43899 1.00000
As1 As 0.56945 0.75000 0.28999 1.00000
As2 As 0.93055 0.25000 0.78999 1.00000
As3 As 0.43055 0.25000 0.71001 1.00000
As4 As 0.57604 0.75000 0.57079 1.00000
As5 As 0.07604 0.75000 0.92921 1.00000
As6 As 0.42396 0.25000 0.42921 1.00000
As7 As 0.92396 0.25000 0.07079 1.00000
As8 As 0.64128 0.75000 0.06665 1.00000
As9 As 0.06945 0.75000 0.21001 1.00000
As10 As 0.14128 0.75000 0.43335 1.00000
As11 As 0.35872 0.25000 0.93335 1.00000
As12 As 0.85872 0.25000 0.56665 1.00000
As13 As 0.04983 0.75000 0.67726 1.00000
As14 As 0.54983 0.75000 0.82274 1.00000
As15 As 0.95017 0.25000 0.32274 1.00000
As16 As 0.45017 0.25000 0.17726 1.00000
Pd1 Pd 0.39307 0.75000 0.16676 1.00000
Pd2 Pd 0.89307 0.75000 0.33324 1.00000
Pd3 Pd 0.60693 0.25000 0.83324 1.00000
Pd4 Pd 0.10693 0.25000 0.66676 1.00000
Pd5 Pd 0.98455 0.75000 0.07053 1.00000
Pd6 Pd 0.48455 0.75000 0.42947 1.00000
Pd7 Pd 0.01545 0.25000 0.92947 1.00000
Pd8 Pd 0.39225 0.75000 0.69253 1.00000
Pd9 Pd 0.89225 0.75000 0.80747 1.00000
Pd10 Pd 0.60775 0.25000 0.30747 1.00000
Pd11 Pd 0.10775 0.25000 0.19253 1.00000
Pd12 Pd 0.90621 0.75000 0.53905 1.00000
Pd13 Pd 0.40621 0.75000 0.96095 1.00000
Pd14 Pd 0.09379 0.25000 0.46095 1.00000
Pd15 Pd 0.59379 0.25000 0.03905 1.00000
Pd16 Pd 0.51545 0.25000 0.57053 1.00000
