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Ca4Pd

Alexandria ALEX

Alex-ID: agm005545115 · Space group: Ibam (#72)

Basic Information

Formula
Ca4Pd
Alex-ID
agm005545115
Elements
2
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
341.21
ų
Cell a
6.2894
Å
Cell b
7.3831
Å
Cell c
8.7993
Å
α angle
114.76
°
β angle
110.89
°
γ angle
90.01
°

Composition

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

Energy & Stability

Energy above hull
0.0461
eV/atom
Formation energy
-0.3058
eV/atom
Corrected total energy
-29.4596
eV
Raw total energy
-29.4596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
7.4116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_410_spg72

Decomposition

Ca3Pd Ca

Computed at

2023-05-29 19:48:46.135180

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: agm005545115).

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 agm005545115
data_agm005545115
_cell_length_a     6.28943
_cell_length_b     7.38312
_cell_length_c     8.79935
_cell_angle_alpha  114.76472
_cell_angle_beta   110.89017
_cell_angle_gamma  90.00911
_cell_volume       341.20992
_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 0.66858 0.02114 0.33751 1.00000
  Ca2 Ca 0.16877 0.31646 0.33777 1.00000
  Ca3 Ca 0.42444 0.60899 0.84867 1.00000
  Ca4 Ca 0.92431 0.23974 0.84841 1.00000
  Ca5 Ca 0.57556 0.39101 0.15133 1.00000
  Ca6 Ca 0.07569 0.76026 0.15159 1.00000
  Ca7 Ca 0.83123 0.68354 0.66223 1.00000
  Ca8 Ca 0.33142 0.97886 0.66249 1.00000
  Pd1 Pd 0.75022 0.00005 0.99997 1.00000
  Pd2 Pd 0.24978 0.99995 0.00003 1.00000
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