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Ca5Pd3

Alexandria ALEX

Alex-ID: agm007995209 · Space group: I4/mcm (#140)

Basic Information

Formula
Ca5Pd3
Alex-ID
agm007995209
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
422.26
ų
Cell a
8.9493
Å
Cell b
8.9493
Å
Cell c
8.9493
Å
α angle
128.93
°
β angle
128.93
°
γ angle
75.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Pd3
Ca
10.00 · 62.5%
Pd
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.5974
eV/atom
Corrected total energy
-60.7362
eV
Raw total energy
-60.7362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
7.9703
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_1085_spg15

Decomposition

Ca7Pd3 Ca3Pd2

Computed at

2024-05-03 15:04:51.220363

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: agm007995209).

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 agm007995209
data_agm007995209
_cell_length_a     8.94934
_cell_length_b     8.94934
_cell_length_c     8.94934
_cell_angle_alpha  128.93371
_cell_angle_beta   128.93371
_cell_angle_gamma  75.11726
_cell_volume       422.25921
_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 0.50000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.68772 0.52696 0.50000 1.00000
  Ca4 Ca 0.02696 0.18772 0.50000 1.00000
  Ca5 Ca 0.52696 0.02696 0.83924 1.00000
  Ca6 Ca 0.18772 0.68772 0.16076 1.00000
  Ca7 Ca 0.31228 0.47304 0.50000 1.00000
  Ca8 Ca 0.97304 0.81228 0.50000 1.00000
  Ca9 Ca 0.47304 0.97304 0.16076 1.00000
  Ca10 Ca 0.81228 0.31228 0.83924 1.00000
  Pd1 Pd 0.25000 0.25000 0.00000 1.00000
  Pd2 Pd 0.75000 0.75000 0.00000 1.00000
  Pd3 Pd 0.37282 0.12718 0.50000 1.00000
  Pd4 Pd 0.62718 0.87282 0.50000 1.00000
  Pd5 Pd 0.12718 0.62718 0.75437 1.00000
  Pd6 Pd 0.87282 0.37282 0.24563 1.00000
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