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Zr2Nb2Os

Alexandria ALEX

Alex-ID: agm003030786 · Space group: P4/mbm (#127)

Basic Information

Formula
Zr2Nb2Os
Alex-ID
agm003030786
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
204.63
ų
Cell a
6.6760
Å
Cell b
6.6760
Å
Cell c
4.5914
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Nb2Os
Nb
4.00 · 40.0%
Os
2.00 · 20.0%
Zr
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3682
eV/atom
Formation energy
0.1063
eV/atom
Corrected total energy
-95.8677
eV
Raw total energy
-95.8677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3480
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Zr7Os2 Zr2Nb3Os Zr4Os3

Computed at

2017-07-17 19:53:11

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: agm003030786).

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 agm003030786
data_agm003030786
_cell_length_a     6.67600
_cell_length_b     6.67600
_cell_length_c     4.59140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.63390
_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
  Nb1 Nb 0.35207 0.85207 0.00000 1.00000
  Nb2 Nb 0.85207 0.64793 0.00000 1.00000
  Nb3 Nb 0.64793 0.14793 0.00000 1.00000
  Nb4 Nb 0.14793 0.35207 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Zr1 Zr 0.16716 0.66716 0.50000 1.00000
  Zr2 Zr 0.66716 0.83284 0.50000 1.00000
  Zr3 Zr 0.83284 0.33284 0.50000 1.00000
  Zr4 Zr 0.33284 0.16716 0.50000 1.00000
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