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Zr3Fe2Os

Alexandria ALEX

Alex-ID: agm034960198 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Zr3Fe2Os
Alex-ID
agm034960198
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.18
ų
Cell a
7.1675
Å
Cell b
7.1675
Å
Cell c
3.2290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Fe2Os
Zr
3.00 · 50.0%
Fe
2.00 · 33.3%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-0.2937
eV/atom
Corrected total energy
-55.5616
eV
Raw total energy
-55.5616
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
2.0007
Total magnetisation
0.1932
μB

Additional Information

Prototype ID

AB2C3_110_spg71

Decomposition

Zr4Os3 Zr7Os2 ZrFe2

Computed at

2025-04-13 15:53:57

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: agm034960198).

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 agm034960198
data_agm034960198
_cell_length_a     7.16746
_cell_length_b     7.16746
_cell_length_c     3.22899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.84864
_cell_volume       100.17939
_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 0.00000 0.50000 1.00000
  Zr2 Zr 0.66990 0.33010 0.50000 1.00000
  Zr3 Zr 0.33010 0.66990 0.50000 1.00000
  Fe1 Fe 0.16672 0.83328 0.00000 1.00000
  Fe2 Fe 0.83328 0.16672 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
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