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Zr2AlB2Os2Ru3

Alexandria ALEX

Alex-ID: agm010715079 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Zr2AlB2Os2Ru3
Alex-ID
agm010715079
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
273.60
ų
Cell a
3.0842
Å
Cell b
9.4125
Å
Cell c
9.4247
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2AlB2Os2Ru3
Zr
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Os
4.00 · 20.0%
Ru
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.6021
eV/atom
Corrected total energy
-181.0092
eV
Raw total energy
-181.0092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
11.2196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

ZrAl5Ru6 Zr2AlB2OsRu4 ZrOs2 ZrB2 Os

Computed at

2024-04-06 15:32:47

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: agm010715079).

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 agm010715079
data_agm010715079
_cell_length_a     3.08417
_cell_length_b     9.41249
_cell_length_c     9.42472
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.59698
_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 0.00000 0.82452 0.82452 1.00000
  Zr2 Zr 0.00000 0.17548 0.17548 1.00000
  Zr3 Zr 0.00000 0.32452 0.67548 1.00000
  Zr4 Zr 0.00000 0.67548 0.32452 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.37508 0.37510 1.00000
  B2 B 0.00000 0.62492 0.62490 1.00000
  B3 B 0.00000 0.87508 0.12490 1.00000
  B4 B 0.00000 0.12492 0.87510 1.00000
  Os1 Os 0.50000 0.93011 0.28349 1.00000
  Os2 Os 0.50000 0.06989 0.71651 1.00000
  Os3 Os 0.50000 0.43011 0.21651 1.00000
  Os4 Os 0.50000 0.56989 0.78349 1.00000
  Ru1 Ru 0.50000 0.21466 0.43081 1.00000
  Ru2 Ru 0.50000 0.78534 0.56919 1.00000
  Ru3 Ru 0.50000 0.28534 0.93081 1.00000
  Ru4 Ru 0.50000 0.71466 0.06919 1.00000
  Ru5 Ru 0.50000 0.00000 0.00000 1.00000
  Ru6 Ru 0.50000 0.50000 0.50000 1.00000
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