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AcY2Pd

Alexandria ALEX

Alex-ID: agm005745142 · Space group: Pnma (#62)

Basic Information

Formula
AcY2Pd
Alex-ID
agm005745142
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
493.83
ų
Cell a
6.6678
Å
Cell b
7.3540
Å
Cell c
10.0709
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcY2Pd
Ac
4.00 · 25.0%
Y
8.00 · 50.0%
Pd
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.4329
eV/atom
Corrected total energy
-95.8360
eV
Raw total energy
-95.8360
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
18.0810
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6950_spg62

Decomposition

Y3Pd YPd Ac

Computed at

2023-07-13 17:33:47.171203

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: agm005745142).

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 agm005745142
data_agm005745142
_cell_length_a     6.66784
_cell_length_b     7.35400
_cell_length_c     10.07085
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       493.82767
_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 0.64335 0.52329 0.25000 1.00000
  Ac2 Ac 0.85665 0.02329 0.25000 1.00000
  Ac3 Ac 0.35665 0.47671 0.75000 1.00000
  Ac4 Ac 0.14335 0.97671 0.75000 1.00000
  Y1 Y 0.16950 0.67626 0.06404 1.00000
  Y2 Y 0.33050 0.17626 0.43596 1.00000
  Y3 Y 0.83050 0.32374 0.56404 1.00000
  Y4 Y 0.66950 0.82374 0.93596 1.00000
  Y5 Y 0.83050 0.32374 0.93596 1.00000
  Y6 Y 0.66950 0.82374 0.56404 1.00000
  Y7 Y 0.16950 0.67626 0.43596 1.00000
  Y8 Y 0.33050 0.17626 0.06404 1.00000
  Pd1 Pd 0.08733 0.38560 0.25000 1.00000
  Pd2 Pd 0.41267 0.88560 0.25000 1.00000
  Pd3 Pd 0.91267 0.61440 0.75000 1.00000
  Pd4 Pd 0.58733 0.11440 0.75000 1.00000
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