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AcP2Pd3

Alexandria ALEX

Alex-ID: agm040497543 · Space group: C2/m (#12)

Basic Information

Formula
AcP2Pd3
Alex-ID
agm040497543
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.85
ų
Cell a
8.6282
Å
Cell b
8.6282
Å
Cell c
9.9897
Å
α angle
71.46
°
β angle
108.54
°
γ angle
152.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcP2Pd3
Ac
3.00 · 16.7%
P
6.00 · 33.3%
Pd
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8778
eV/atom
Corrected total energy
-107.3211
eV
Raw total energy
-107.3211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_326_spg12

Decomposition

AcP2Pd3

Computed at

2025-01-15 23:31:25

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: agm040497543).

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 agm040497543
data_agm040497543
_cell_length_a     8.62820
_cell_length_b     8.62820
_cell_length_c     9.98967
_cell_angle_alpha  71.46471
_cell_angle_beta   108.53529
_cell_angle_gamma  152.09521
_cell_volume       328.84831
_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 0.15386 0.84614 0.20409 1.00000
  Ac2 Ac 0.84614 0.15386 0.79591 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  P1 P 0.20142 0.79858 0.62241 1.00000
  P2 P 0.79858 0.20142 0.37759 1.00000
  P3 P 0.46927 0.53073 0.72575 1.00000
  P4 P 0.53073 0.46927 0.27425 1.00000
  P5 P 0.36697 0.63303 0.05241 1.00000
  P6 P 0.63303 0.36697 0.94759 1.00000
  Pd1 Pd 0.05184 0.94816 0.84017 1.00000
  Pd2 Pd 0.94816 0.05184 0.15983 1.00000
  Pd3 Pd 0.22819 0.77181 0.89511 1.00000
  Pd4 Pd 0.77181 0.22819 0.10489 1.00000
  Pd5 Pd 0.63512 0.36488 0.71343 1.00000
  Pd6 Pd 0.36488 0.63512 0.28657 1.00000
  Pd7 Pd 0.50000 0.50000 0.00000 1.00000
  Pd8 Pd 0.32669 0.67331 0.53360 1.00000
  Pd9 Pd 0.67331 0.32669 0.46640 1.00000
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