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Ac4CdPd2

Alexandria ALEX

Alex-ID: agm003458437 · Space group: Fdd2 (#43)

Basic Information

Formula
Ac4CdPd2
Alex-ID
agm003458437
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
463.46
ų
Cell a
9.3905
Å
Cell b
9.3905
Å
Cell c
7.6719
Å
α angle
107.86
°
β angle
107.86
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4CdPd2
Ac
8.00 · 57.1%
Cd
2.00 · 14.3%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-0.4936
eV/atom
Corrected total energy
-62.3970
eV
Raw total energy
-62.3970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
13.6740
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_905_spg9

Decomposition

Ac7Pd3 AcCd AcPd

Computed at

2022-02-18 20:04:03.917885

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: agm003458437).

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 agm003458437
data_agm003458437
_cell_length_a     9.39050
_cell_length_b     9.39050
_cell_length_c     7.67189
_cell_angle_alpha  107.86256
_cell_angle_beta   107.86356
_cell_angle_gamma  119.91187
_cell_volume       463.45636
_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
  Ac1 Ac 0.99229 0.26455 0.41529 1.00000
  Ac2 Ac 0.38878 0.52642 0.26886 1.00000
  Ac3 Ac 0.84953 0.57670 0.58482 1.00000
  Ac4 Ac 0.77630 0.13915 0.76929 1.00000
  Ac5 Ac 0.36953 0.00724 0.23066 1.00000
  Ac6 Ac 0.25780 0.11964 0.73112 1.00000
  Ac7 Ac 0.51487 0.74219 0.91503 1.00000
  Ac8 Ac 0.82691 0.60013 0.08513 1.00000
  Cd1 Cd 0.24863 0.74853 0.49941 1.00000
  Cd2 Cd 0.99903 0.99914 0.99931 1.00000
  Pd1 Pd 0.46886 0.39132 0.59754 1.00000
  Pd2 Pd 0.79393 0.87155 0.40301 1.00000
  Pd3 Pd 0.64204 0.21953 0.09827 1.00000
  Pd4 Pd 0.12150 0.54391 0.90225 1.00000
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