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Zr5HOs2Pd

Alexandria ALEX

Alex-ID: agm007013478 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Zr5HOs2Pd
Alex-ID
agm007013478
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
330.23
ų
Cell a
8.6517
Å
Cell b
8.6517
Å
Cell c
11.6706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr5HOs2Pd
Zr
10.00 · 55.6%
H
2.00 · 11.1%
Os
4.00 · 22.2%
Pd
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.3661
eV/atom
Corrected total energy
-153.8559
eV
Raw total energy
-153.8559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_403_spg36

Decomposition

Zr4Os3 Zr2H2Os Zr2Pd

Computed at

2024-03-17 02:47:21.847036

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: agm007013478).

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 agm007013478
data_agm007013478
_cell_length_a     8.65169
_cell_length_b     8.65169
_cell_length_c     11.67064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.78881
_cell_volume       330.22773
_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
  Zr1 Zr 0.17113 0.82887 0.98098 1.00000
  Zr2 Zr 0.84423 0.15577 0.11496 1.00000
  Zr3 Zr 0.01740 0.98260 0.27861 1.00000
  Zr4 Zr 0.22501 0.77499 0.28750 1.00000
  Zr5 Zr 0.49067 0.50933 0.52911 1.00000
  Zr6 Zr 0.82887 0.17113 0.48098 1.00000
  Zr7 Zr 0.15577 0.84423 0.61496 1.00000
  Zr8 Zr 0.98260 0.01740 0.77861 1.00000
  Zr9 Zr 0.77499 0.22501 0.78750 1.00000
  Zr10 Zr 0.50933 0.49067 0.02911 1.00000
  H1 H 0.96611 0.03389 0.10983 1.00000
  H2 H 0.03389 0.96611 0.60983 1.00000
  Os1 Os 0.63497 0.36503 0.16072 1.00000
  Os2 Os 0.38220 0.61780 0.29539 1.00000
  Os3 Os 0.36503 0.63497 0.66072 1.00000
  Os4 Os 0.61780 0.38220 0.79539 1.00000
  Pd1 Pd 0.63637 0.36363 0.41893 1.00000
  Pd2 Pd 0.36363 0.63637 0.91893 1.00000
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