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Ca4Pd

Alexandria ALEX

Alex-ID: agm010182154 · Space group: Fdd2 (#43)

Basic Information

Formula
Ca4Pd
Alex-ID
agm010182154
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
367.01
ų
Cell a
9.5884
Å
Cell b
7.9713
Å
Cell c
7.7657
Å
α angle
75.06
°
β angle
53.44
°
γ angle
51.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Pd
Ca
8.00 · 80.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0470
eV/atom
Formation energy
-0.3048
eV/atom
Corrected total energy
-29.4500
eV
Raw total energy
-29.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
6.4614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_21_spg43

Decomposition

Ca3Pd Ca

Computed at

2024-06-28 23:37:44.548969

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: agm010182154).

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 agm010182154
data_agm010182154
_cell_length_a     9.58839
_cell_length_b     7.97132
_cell_length_c     7.76566
_cell_angle_alpha  75.06367
_cell_angle_beta   53.44274
_cell_angle_gamma  51.49358
_cell_volume       367.00506
_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 0.98184 0.68478 0.77303 1.00000
  Ca2 Ca 0.56034 0.77303 0.68478 1.00000
  Ca3 Ca 0.06096 0.77297 0.18598 1.00000
  Ca4 Ca 0.98009 0.18598 0.77297 1.00000
  Ca5 Ca 0.06402 0.26991 0.18904 1.00000
  Ca6 Ca 0.47703 0.18904 0.26991 1.00000
  Ca7 Ca 0.56522 0.26816 0.68966 1.00000
  Ca8 Ca 0.47697 0.68966 0.26816 1.00000
  Pd1 Pd 0.76476 0.23524 0.23524 1.00000
  Pd2 Pd 0.01476 0.48524 0.48524 1.00000
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