Navigation

HEAS Data Platform · Materials Science Database

Ta2Os

Alexandria ALEX

Alex-ID: agm003239689 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ta2Os
Alex-ID
agm003239689
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
507.17
ų
Cell a
9.9448
Å
Cell b
9.9448
Å
Cell c
5.1282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Os
Os
10.00 · 33.3%
Ta
20.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3347
eV/atom
Corrected total energy
-359.3912
eV
Raw total energy
-359.3912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
21.3101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_326_spg136

Decomposition

Ta2Os

Computed at

2021-12-16 08:50:54.962159

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: agm003239689).

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 agm003239689
data_agm003239689
_cell_length_a     9.94479
_cell_length_b     9.94479
_cell_length_c     5.12817
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.17015
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
  Os3 Os 0.06742 0.25839 0.00000 1.00000
  Os4 Os 0.93258 0.74161 0.00000 1.00000
  Os5 Os 0.24161 0.56742 0.50000 1.00000
  Os6 Os 0.75839 0.43258 0.50000 1.00000
  Os7 Os 0.43258 0.75839 0.50000 1.00000
  Os8 Os 0.56742 0.24161 0.50000 1.00000
  Os9 Os 0.25839 0.06742 0.00000 1.00000
  Os10 Os 0.74161 0.93258 0.00000 1.00000
  Ta1 Ta 0.39743 0.60257 0.00000 1.00000
  Ta2 Ta 0.60257 0.39743 0.00000 1.00000
  Ta3 Ta 0.89743 0.89743 0.50000 1.00000
  Ta4 Ta 0.10257 0.10257 0.50000 1.00000
  Ta5 Ta 0.12961 0.53597 0.00000 1.00000
  Ta6 Ta 0.87039 0.46403 0.00000 1.00000
  Ta7 Ta 0.96403 0.62961 0.50000 1.00000
  Ta8 Ta 0.03597 0.37039 0.50000 1.00000
  Ta9 Ta 0.37039 0.03597 0.50000 1.00000
  Ta10 Ta 0.62961 0.96403 0.50000 1.00000
  Ta11 Ta 0.53597 0.12961 0.00000 1.00000
  Ta12 Ta 0.46403 0.87039 0.00000 1.00000
  Ta13 Ta 0.31858 0.31858 0.24967 1.00000
  Ta14 Ta 0.68142 0.68142 0.24967 1.00000
  Ta15 Ta 0.18142 0.81858 0.74967 1.00000
  Ta16 Ta 0.81858 0.18142 0.74967 1.00000
  Ta17 Ta 0.18142 0.81858 0.25033 1.00000
  Ta18 Ta 0.81858 0.18142 0.25033 1.00000
  Ta19 Ta 0.31858 0.31858 0.75033 1.00000
  Ta20 Ta 0.68142 0.68142 0.75033 1.00000
Get direct link