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Ta2Nb2Os

Alexandria ALEX

Alex-ID: agm003401434 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Ta2Nb2Os
Alex-ID
agm003401434
Elements
3
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
194.00
ų
Cell a
4.5032
Å
Cell b
4.5032
Å
Cell c
10.0825
Å
α angle
102.90
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Nb2Os
Ta
4.00 · 40.0%
Nb
4.00 · 40.0%
Os
2.00 · 20.0%

Energy & Stability

Energy above hull
0.4524
eV/atom
Formation energy
0.1777
eV/atom
Corrected total energy
-108.3724
eV
Raw total energy
-108.3724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_108_spg141

Decomposition

Ta4Nb3Os2 Nb7Os TaNb10

Computed at

2022-02-11 05:49:31.354848

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: agm003401434).

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 agm003401434
data_agm003401434
_cell_length_a     4.50320
_cell_length_b     4.50320
_cell_length_c     10.08245
_cell_angle_alpha  102.90404
_cell_angle_beta   102.90404
_cell_angle_gamma  90.00000
_cell_volume       193.99588
_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
  Ta1 Ta 0.82643 0.82643 0.65286 1.00000
  Ta2 Ta 0.57643 0.07643 0.15286 1.00000
  Ta3 Ta 0.92357 0.42357 0.84714 1.00000
  Ta4 Ta 0.17357 0.17357 0.34714 1.00000
  Nb1 Nb 0.41879 0.91879 0.83759 1.00000
  Nb2 Nb 0.66879 0.66879 0.33759 1.00000
  Nb3 Nb 0.33121 0.33121 0.66241 1.00000
  Nb4 Nb 0.08121 0.58121 0.16241 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.25000 0.75000 0.50000 1.00000
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