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Ta3NbOs3

Alexandria ALEX

Alex-ID: agm005992815 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3NbOs3
Alex-ID
agm005992815
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
244.52
ų
Cell a
6.2992
Å
Cell b
6.2992
Å
Cell c
6.1652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3NbOs3
Ta
6.00 · 42.9%
Nb
2.00 · 14.3%
Os
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2554
eV/atom
Formation energy
-0.0541
eV/atom
Corrected total energy
-159.3908
eV
Raw total energy
-159.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.3436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Ta3Os2 TaNbOs Ta5NbOs6

Computed at

2023-08-07 20:55:11.496939

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: agm005992815).

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 agm005992815
data_agm005992815
_cell_length_a     6.29919
_cell_length_b     6.29919
_cell_length_c     6.16516
_cell_angle_alpha  90.00275
_cell_angle_beta   90.00274
_cell_angle_gamma  91.73884
_cell_volume       244.51977
_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 0.25735 0.25735 0.50076 1.00000
  Ta2 Ta 0.26738 0.73262 0.50000 1.00000
  Ta3 Ta 0.73262 0.26738 0.50000 1.00000
  Ta4 Ta 0.24233 0.75767 1.00000 1.00000
  Ta5 Ta 0.75767 0.24233 0.00000 1.00000
  Ta6 Ta 0.74265 0.74265 0.49924 1.00000
  Nb1 Nb 0.30010 0.30010 0.99921 1.00000
  Nb2 Nb 0.69990 0.69990 0.00079 1.00000
  Os1 Os 0.99937 0.99937 0.74734 1.00000
  Os2 Os 0.49914 0.00052 0.25117 1.00000
  Os3 Os 0.00052 0.49914 0.25117 1.00000
  Os4 Os 0.50086 0.99948 0.74883 1.00000
  Os5 Os 0.99948 0.50086 0.74883 1.00000
  Os6 Os 0.00063 0.00063 0.25266 1.00000
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