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Ac3(Cd2Pd)2

Alexandria ALEX

Alex-ID: agm005672533 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(Cd2Pd)2
Alex-ID
agm005672533
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
253.47
ų
Cell a
4.5347
Å
Cell b
6.6548
Å
Cell c
9.4220
Å
α angle
73.92
°
β angle
76.08
°
γ angle
70.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Cd2Pd)2
Ac
3.00 · 33.3%
Cd
4.00 · 44.4%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.4999
eV/atom
Corrected total energy
-30.9044
eV
Raw total energy
-30.9044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8481
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_664_spg12

Decomposition

AcCdPd AcCd2

Computed at

2023-06-30 21:18:34.718176

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: agm005672533).

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 agm005672533
data_agm005672533
_cell_length_a     4.53470
_cell_length_b     6.65475
_cell_length_c     9.42199
_cell_angle_alpha  73.92269
_cell_angle_beta   76.07541
_cell_angle_gamma  70.07977
_cell_volume       253.47288
_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 0.31199 0.74524 0.63078 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.68801 0.25476 0.36922 1.00000
  Cd1 Cd 0.25847 0.40040 0.08265 1.00000
  Cd2 Cd 0.74153 0.59960 0.91735 1.00000
  Cd3 Cd 0.01299 0.32288 0.65115 1.00000
  Cd4 Cd 0.98701 0.67712 0.34885 1.00000
  Pd1 Pd 0.38625 0.96111 0.26638 1.00000
  Pd2 Pd 0.61375 0.03889 0.73362 1.00000
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