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Zr3FeOs2

Alexandria ALEX

Alex-ID: agm015155461 · Space group: Cmmm (#65)

Basic Information

Formula
Zr3FeOs2
Alex-ID
agm015155461
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
207.78
ų
Cell a
7.2960
Å
Cell b
7.2960
Å
Cell c
6.5008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3FeOs2
Zr
6.00 · 50.0%
Fe
2.00 · 16.7%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-0.4092
eV/atom
Corrected total energy
-118.0436
eV
Raw total energy
-118.0436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
4.1086
Total magnetisation
0.6227
μB

Additional Information

Prototype ID

AB2C3_5777_spg65

Decomposition

Zr4Os3 ZrFe2 ZrOs

Computed at

2025-04-15 05:34:39

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: agm015155461).

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 agm015155461
data_agm015155461
_cell_length_a     7.29597
_cell_length_b     7.29597
_cell_length_c     6.50083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.09914
_cell_volume       207.77750
_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 0.83175 0.16825 0.25513 1.00000
  Zr2 Zr 0.50000 0.50000 0.74717 1.00000
  Zr3 Zr 0.16825 0.83175 0.74487 1.00000
  Zr4 Zr 0.83175 0.16825 0.74487 1.00000
  Zr5 Zr 0.16825 0.83175 0.25513 1.00000
  Zr6 Zr 0.50000 0.50000 0.25283 1.00000
  Fe1 Fe 0.33349 0.66651 0.50000 1.00000
  Fe2 Fe 0.66651 0.33349 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.33359 0.66641 0.00000 1.00000
  Os4 Os 0.66641 0.33359 0.00000 1.00000
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