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Ac4OsPd

Alexandria ALEX

Alex-ID: agm013960145 · Space group: P2/m (#10)

Basic Information

Formula
Ac4OsPd
Alex-ID
agm013960145
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
236.02
ų
Cell a
6.9561
Å
Cell b
4.4302
Å
Cell c
7.6590
Å
α angle
90.00
°
β angle
89.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4OsPd
Ac
4.00 · 66.7%
Os
1.00 · 16.7%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.2893
eV/atom
Corrected total energy
-34.5920
eV
Raw total energy
-34.5920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
5.2723
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_181_spg10

Decomposition

Ac3Os AcPd

Computed at

2025-04-15 20:53:46

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: agm013960145).

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 agm013960145
data_agm013960145
_cell_length_a     6.95607
_cell_length_b     4.43019
_cell_length_c     7.65900
_cell_angle_alpha  90.00000
_cell_angle_beta   89.73235
_cell_angle_gamma  90.00000
_cell_volume       236.02270
_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 0.72875 0.00000 0.31930 1.00000
  Ac2 Ac 0.27246 0.50000 0.15534 1.00000
  Ac3 Ac 0.72754 0.50000 0.84466 1.00000
  Ac4 Ac 0.27125 0.00000 0.68070 1.00000
  Os1 Os 0.50000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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