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AcCdPd

Alexandria ALEX

Alex-ID: agm017137310 · Space group: P2_1/m (#11)

Basic Information

Formula
AcCdPd
Alex-ID
agm017137310
Elements
3
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
467.43
ų
Cell a
4.3282
Å
Cell b
7.9640
Å
Cell c
13.5605
Å
α angle
89.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCdPd
Ac
6.00 · 33.3%
Cd
6.00 · 33.3%
Pd
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.6645
eV/atom
Corrected total energy
-73.3108
eV
Raw total energy
-73.3108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
10.6532
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_268_spg11

Decomposition

AcCdPd

Computed at

2024-10-01 20:54:32.704024

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: agm017137310).

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 agm017137310
data_agm017137310
_cell_length_a     4.32823
_cell_length_b     7.96400
_cell_length_c     13.56051
_cell_angle_alpha  89.93914
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.43117
_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 0.25000 0.45171 0.62634 1.00000
  Ac2 Ac 0.75000 0.05578 0.28793 1.00000
  Ac3 Ac 0.25000 0.94422 0.71207 1.00000
  Ac4 Ac 0.25000 0.33303 0.91812 1.00000
  Ac5 Ac 0.75000 0.54829 0.37366 1.00000
  Ac6 Ac 0.75000 0.66697 0.08188 1.00000
  Cd1 Cd 0.75000 0.99478 0.91656 1.00000
  Cd2 Cd 0.75000 0.13098 0.54017 1.00000
  Cd3 Cd 0.25000 0.37724 0.20135 1.00000
  Cd4 Cd 0.25000 0.86902 0.45983 1.00000
  Cd5 Cd 0.75000 0.62276 0.79865 1.00000
  Cd6 Cd 0.25000 0.00522 0.08344 1.00000
  Pd1 Pd 0.75000 0.25161 0.08339 1.00000
  Pd2 Pd 0.25000 0.75694 0.24838 1.00000
  Pd3 Pd 0.25000 0.25524 0.41688 1.00000
  Pd4 Pd 0.25000 0.74839 0.91661 1.00000
  Pd5 Pd 0.75000 0.74476 0.58312 1.00000
  Pd6 Pd 0.75000 0.24306 0.75162 1.00000
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