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Zr2FeB2Os3Ru2

Alexandria ALEX

Alex-ID: agm010760436 · Space group: Pbam (#55)

Basic Information

Formula
Zr2FeB2Os3Ru2
Alex-ID
agm010760436
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
271.67
ų
Cell a
3.0729
Å
Cell b
9.3916
Å
Cell c
9.4136
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2FeB2Os3Ru2
Zr
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Os
6.00 · 30.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.4329
eV/atom
Corrected total energy
-190.9673
eV
Raw total energy
-190.9673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
10.6104
Total magnetisation
5.3328
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

ZrOs2 ZrFeBRu2 ZrB2 Os

Computed at

2024-04-06 15:33:31

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: agm010760436).

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 agm010760436
data_agm010760436
_cell_length_a     3.07291
_cell_length_b     9.39155
_cell_length_c     9.41361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       271.67111
_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 0.50000 0.82272 0.82281 1.00000
  Zr2 Zr 0.50000 0.17728 0.17719 1.00000
  Zr3 Zr 0.50000 0.32272 0.67719 1.00000
  Zr4 Zr 0.50000 0.67728 0.32281 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.50000 0.50000 0.00000 1.00000
  B1 B 0.50000 0.37613 0.37693 1.00000
  B2 B 0.50000 0.62387 0.62307 1.00000
  B3 B 0.50000 0.87613 0.12307 1.00000
  B4 B 0.50000 0.12387 0.87693 1.00000
  Os1 Os 0.00000 0.21304 0.43072 1.00000
  Os2 Os 0.00000 0.78696 0.56928 1.00000
  Os3 Os 0.00000 0.28696 0.93072 1.00000
  Os4 Os 0.00000 0.71304 0.06928 1.00000
  Os5 Os 0.00000 0.00000 0.00000 1.00000
  Os6 Os 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.93020 0.28634 1.00000
  Ru2 Ru 0.00000 0.06980 0.71366 1.00000
  Ru3 Ru 0.00000 0.43020 0.21366 1.00000
  Ru4 Ru 0.00000 0.56980 0.78634 1.00000
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