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Zr3Os4

Alexandria ALEX

Alex-ID: agm005485907 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr3Os4
Alex-ID
agm005485907
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
121.74
ų
Cell a
11.6537
Å
Cell b
11.6537
Å
Cell c
11.6537
Å
α angle
163.90
°
β angle
163.90
°
γ angle
22.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr3Os4
Zr
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.6024
eV/atom
Formation energy
0.1397
eV/atom
Corrected total energy
-69.5858
eV
Raw total energy
-69.5858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
8.5233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

ZrOs2 ZrOs

Computed at

2023-03-18 03:35:01.226717

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: agm005485907).

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 agm005485907
data_agm005485907
_cell_length_a     11.65369
_cell_length_b     11.65369
_cell_length_c     11.65369
_cell_angle_alpha  163.89662
_cell_angle_beta   163.89662
_cell_angle_gamma  22.84986
_cell_volume       121.73811
_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 0.00000 1.00000
  Zr2 Zr 0.70793 0.70793 0.00000 1.00000
  Zr3 Zr 0.29207 0.29207 0.00000 1.00000
  Os1 Os 0.85897 0.85897 0.00000 1.00000
  Os2 Os 0.56822 0.56822 0.00000 1.00000
  Os3 Os 0.43178 0.43178 0.00000 1.00000
  Os4 Os 0.14103 0.14103 0.00000 1.00000
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