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Zr3Os2Pd

Alexandria ALEX

Alex-ID: agm034158681 · Space group: Immm (#71)

Basic Information

Formula
Zr3Os2Pd
Alex-ID
agm034158681
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.19
ų
Cell a
8.1156
Å
Cell b
8.1156
Å
Cell c
8.1156
Å
α angle
146.33
°
β angle
132.31
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Os2Pd
Zr
6.00 · 50.0%
Os
4.00 · 33.3%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.5466
eV/atom
Corrected total energy
-113.1530
eV
Raw total energy
-113.1530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
5.7595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2524_spg1

Decomposition

ZrOs ZrPd

Computed at

2025-04-14 15:22:01

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: agm034158681).

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 agm034158681
data_agm034158681
_cell_length_a     8.11556
_cell_length_b     8.11556
_cell_length_c     8.11556
_cell_angle_alpha  146.32825
_cell_angle_beta   132.30957
_cell_angle_gamma  59.64450
_cell_volume       217.18775
_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 0.24766 0.00000 0.24766 1.00000
  Zr2 Zr 0.75234 0.00000 0.75234 1.00000
  Zr3 Zr 0.58640 0.33496 0.25144 1.00000
  Zr4 Zr 0.91648 0.66504 0.25144 1.00000
  Zr5 Zr 0.08352 0.33496 0.74856 1.00000
  Zr6 Zr 0.41360 0.66504 0.74856 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
  Os3 Os 0.83490 0.83490 0.00000 1.00000
  Os4 Os 0.16510 0.16510 0.00000 1.00000
  Pd1 Pd 0.66817 0.16817 0.50000 1.00000
  Pd2 Pd 0.33183 0.83183 0.50000 1.00000
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