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Zr2Mo2Os

Alexandria ALEX

Alex-ID: agm014160495 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2Mo2Os
Alex-ID
agm014160495
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
88.66
ų
Cell a
3.2568
Å
Cell b
3.2568
Å
Cell c
8.6687
Å
α angle
79.21
°
β angle
100.79
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mo2Os
Zr
2.00 · 40.0%
Mo
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-0.2831
eV/atom
Corrected total energy
-51.4035
eV
Raw total energy
-51.4035
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0671
eV
DOS at Fermi level
2.2116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_542_spg71

Decomposition

ZrMo2 ZrOs

Computed at

2025-04-14 00:57:23

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: agm014160495).

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 agm014160495
data_agm014160495
_cell_length_a     3.25676
_cell_length_b     3.25676
_cell_length_c     8.66868
_cell_angle_alpha  79.21149
_cell_angle_beta   100.78851
_cell_angle_gamma  89.95996
_cell_volume       88.66197
_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 0.40124 0.59876 0.80235 1.00000
  Zr2 Zr 0.59876 0.40124 0.19765 1.00000
  Mo1 Mo 0.20729 0.79271 0.41424 1.00000
  Mo2 Mo 0.79271 0.20729 0.58576 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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