Navigation

HEAS Data Platform · Materials Science Database

Ta5NbOs2

Alexandria ALEX

Alex-ID: agm006019459 · Space group: Pm (#6)

Basic Information

Formula
Ta5NbOs2
Alex-ID
agm006019459
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
136.26
ų
Cell a
7.9143
Å
Cell b
5.5474
Å
Cell c
4.5218
Å
α angle
89.95
°
β angle
124.75
°
γ angle
116.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta5NbOs2
Ta
5.00 · 62.5%
Nb
1.00 · 12.5%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1265
eV/atom
Formation energy
-0.1979
eV/atom
Corrected total energy
-93.3756
eV
Raw total energy
-93.3756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
4.3865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1316_spg6

Decomposition

Ta2NbOs Ta3Os

Computed at

2023-09-09 11:36:21

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: agm006019459).

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 agm006019459
data_agm006019459
_cell_length_a     7.91431
_cell_length_b     5.54741
_cell_length_c     4.52177
_cell_angle_alpha  89.95185
_cell_angle_beta   124.74764
_cell_angle_gamma  116.88554
_cell_volume       136.25713
_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 0.47505 0.69524 0.47521 1.00000
  Ta2 Ta 0.22357 0.69770 0.72355 1.00000
  Ta3 Ta 0.72407 0.19370 0.22408 1.00000
  Ta4 Ta 0.46762 0.19262 0.46749 1.00000
  Ta5 Ta 0.96715 0.69314 0.96715 1.00000
  Nb1 Nb 0.97421 0.19418 0.97423 1.00000
  Os1 Os 0.22446 0.19585 0.72447 1.00000
  Os2 Os 0.72089 0.69159 0.22082 1.00000
Get direct link