Navigation

HEAS Data Platform · Materials Science Database

TaNb5Os4

Alexandria ALEX

Alex-ID: agm006129231 · Space group: C2/m (#12)

Basic Information

Formula
TaNb5Os4
Alex-ID
agm006129231
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.23
ų
Cell a
4.5285
Å
Cell b
5.5809
Å
Cell c
7.1692
Å
α angle
105.19
°
β angle
108.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb5Os4
Ta
1.00 · 10.0%
Nb
5.00 · 50.0%
Os
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0418
eV/atom
Formation energy
-0.2290
eV/atom
Corrected total energy
-109.4102
eV
Raw total energy
-109.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0127
eV
DOS at Fermi level
5.8517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Nb3Os2 TaNbOs Ta5NbOs6

Computed at

2023-10-17 15:51:10

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: agm006129231).

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 agm006129231
data_agm006129231
_cell_length_a     4.52849
_cell_length_b     5.58093
_cell_length_c     7.16924
_cell_angle_alpha  105.18846
_cell_angle_beta   108.41081
_cell_angle_gamma  90.00001
_cell_volume       165.23177
_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 0.50000 0.00000 0.00000 1.00000
  Nb1 Nb 0.30021 0.19976 0.60041 1.00000
  Nb2 Nb 0.10008 0.40246 0.20016 1.00000
  Nb3 Nb 0.89992 0.59754 0.79984 1.00000
  Nb4 Nb 0.50000 0.50000 0.00000 1.00000
  Nb5 Nb 0.69979 0.80024 0.39959 1.00000
  Os1 Os 0.70042 0.29772 0.40085 1.00000
  Os2 Os 0.09994 0.90664 0.19988 1.00000
  Os3 Os 0.29958 0.70228 0.59915 1.00000
  Os4 Os 0.90006 0.09336 0.80012 1.00000
Get direct link