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CaLaPd3

Alexandria ALEX

Alex-ID: agm005773910 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
CaLaPd3
Alex-ID
agm005773910
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
445.51
ų
Cell a
6.9581
Å
Cell b
7.9336
Å
Cell c
8.0705
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLaPd3
Ca
4.00 · 20.0%
La
4.00 · 20.0%
Pd
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0521
eV/atom
Formation energy
-0.7262
eV/atom
Corrected total energy
-104.5551
eV
Raw total energy
-104.5551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0290
eV
DOS at Fermi level
10.7660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4897_spg58

Decomposition

Ca3LaPd4 CaPd2 La3Pd5

Computed at

2023-07-03 03:10:22.910429

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: agm005773910).

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 agm005773910
data_agm005773910
_cell_length_a     6.95806
_cell_length_b     7.93361
_cell_length_c     8.07049
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99941
_cell_angle_gamma  89.99977
_cell_volume       445.51181
_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 0.28856 0.13351 0.50000 1.00000
  Ca2 Ca 0.71144 0.86649 0.50000 1.00000
  Ca3 Ca 0.78858 0.36647 0.00000 1.00000
  Ca4 Ca 0.21142 0.63353 1.00000 1.00000
  La1 La 0.22163 0.64184 0.50001 1.00000
  La2 La 0.27836 0.14183 0.99999 1.00000
  La3 La 0.77837 0.35816 0.50000 1.00000
  La4 La 0.72164 0.85817 0.00001 1.00000
  Pd1 Pd 0.61904 0.14370 0.24572 1.00000
  Pd2 Pd 0.11906 0.35632 0.74571 1.00000
  Pd3 Pd 0.50000 0.50001 0.24881 1.00000
  Pd4 Pd 0.00000 0.00000 0.25119 1.00000
  Pd5 Pd 0.50000 0.50000 0.75119 1.00000
  Pd6 Pd 0.38096 0.85630 0.75428 1.00000
  Pd7 Pd 0.38095 0.85630 0.24571 1.00000
  Pd8 Pd 0.61905 0.14370 0.75429 1.00000
  Pd9 Pd 0.88094 0.64368 0.25429 1.00000
  Pd10 Pd 1.00000 1.00000 0.74881 1.00000
  Pd11 Pd 0.88093 0.64368 0.74571 1.00000
  Pd12 Pd 0.11907 0.35632 0.25429 1.00000
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