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Ac2PdSe

Alexandria ALEX

Alex-ID: agm005677993 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2PdSe
Alex-ID
agm005677993
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
244.36
ų
Cell a
4.6317
Å
Cell b
4.2372
Å
Cell c
12.6302
Å
α angle
99.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2PdSe
Ac
4.00 · 50.0%
Pd
2.00 · 25.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-1.2959
eV/atom
Corrected total energy
-44.1680
eV
Raw total energy
-44.1679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0887
eV
DOS at Fermi level
4.3747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

AcPd AcSe

Computed at

2023-07-13 11:48:33.531945

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: agm005677993).

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 agm005677993
data_agm005677993
_cell_length_a     4.63173
_cell_length_b     4.23716
_cell_length_c     12.63018
_cell_angle_alpha  99.65627
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       244.35994
_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 0.75000 0.68219 0.36438 1.00000
  Ac2 Ac 0.25000 0.31781 0.63562 1.00000
  Ac3 Ac 0.75000 0.93739 0.87478 1.00000
  Ac4 Ac 0.25000 0.06261 0.12522 1.00000
  Pd1 Pd 0.25000 0.45901 0.91803 1.00000
  Pd2 Pd 0.75000 0.54099 0.08197 1.00000
  Se1 Se 0.25000 0.19122 0.38245 1.00000
  Se2 Se 0.75000 0.80878 0.61755 1.00000
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