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CdFePd5

Alexandria ALEX

Alex-ID: agm003759293 · Space group: Imm2 (#44)

Basic Information

Formula
CdFePd5
Alex-ID
agm003759293
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
130.05
ų
Cell a
7.2165
Å
Cell b
5.1722
Å
Cell c
5.6434
Å
α angle
117.27
°
β angle
129.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdFePd5
Cd
1.00 · 14.3%
Fe
1.00 · 14.3%
Pd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.4888
eV/atom
Formation energy
0.2946
eV/atom
Corrected total energy
-33.2885
eV
Raw total energy
-33.2885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
4.4576
Total magnetisation
4.4918
μB

Additional Information

Prototype ID

ABC5_447_spg44

Decomposition

Fe2Pd7 CdPd2 FePd2

Computed at

2022-04-19 16:34:06.041767

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: agm003759293).

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 agm003759293
data_agm003759293
_cell_length_a     7.21652
_cell_length_b     5.17224
_cell_length_c     5.64341
_cell_angle_alpha  117.27451
_cell_angle_beta   129.74525
_cell_angle_gamma  90.00000
_cell_volume       130.05455
_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
  Cd1 Cd 0.76398 0.50000 0.00000 1.00000
  Fe1 Fe 0.12032 1.00000 1.00000 1.00000
  Pd1 Pd 0.00470 0.18561 0.37123 1.00000
  Pd2 Pd 0.11733 0.50000 0.00000 1.00000
  Pd3 Pd 0.63348 0.81439 0.62877 1.00000
  Pd4 Pd 0.44544 0.75896 1.00000 1.00000
  Pd5 Pd 0.44544 0.24104 0.00000 1.00000
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