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Ac2CdPd

Alexandria ALEX

Alex-ID: agm005658391 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2CdPd
Alex-ID
agm005658391
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
260.10
ų
Cell a
4.1750
Å
Cell b
8.1477
Å
Cell c
7.9261
Å
α angle
90.00
°
β angle
105.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CdPd
Ac
4.00 · 50.0%
Cd
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.5254
eV/atom
Corrected total energy
-32.8695
eV
Raw total energy
-32.8695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
6.6992
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_63_spg63

Decomposition

AcCd AcPd

Computed at

2023-07-13 06:41:21.945303

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: agm005658391).

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 agm005658391
data_agm005658391
_cell_length_a     4.17505
_cell_length_b     8.14766
_cell_length_c     7.92610
_cell_angle_alpha  90.00000
_cell_angle_beta   105.27029
_cell_angle_gamma  90.00000
_cell_volume       260.10181
_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 0.63459 0.00118 0.26917 1.00000
  Ac2 Ac 0.36541 0.50118 0.73083 1.00000
  Ac3 Ac 0.63459 0.49882 0.26917 1.00000
  Ac4 Ac 0.36541 0.99882 0.73083 1.00000
  Cd1 Cd 0.00444 0.75000 0.00887 1.00000
  Cd2 Cd 0.99556 0.25000 0.99113 1.00000
  Pd1 Pd 0.20529 0.75000 0.41058 1.00000
  Pd2 Pd 0.79471 0.25000 0.58942 1.00000
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