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Ta2Os3

Alexandria ALEX

Alex-ID: agm006216865 · Space group: P4_2/mnm (#136)

Alexandria Database API

Basic Information

Formula
Ta2Os3
Alex-ID
agm006216865
Elements
2
Sites
30
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
483.85
ų
Cell a
9.6583
Å
Cell b
9.6583
Å
Cell c
5.1869
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Os3
Os
18.00 · 60.0%
Ta
12.00 · 40.0%

Energy & Stability

Energy above hull
0.1873
eV/atom
Formation energy
-0.0681
eV/atom
Corrected total energy
-346.4099
eV
Raw total energy
-346.4098
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4307_spg136

Decomposition

TaOs7 Ta3Os4

Computed at

2023-12-02 12:25:32.233897

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: agm006216865).

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 agm006216865
data_agm006216865
_cell_length_a     9.65833
_cell_length_b     9.65833
_cell_length_c     5.18690
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       483.85165
_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 0.14322 0.53540 0.00000 1.00000
  Os4 Os 0.85678 0.46460 0.00000 1.00000
  Os5 Os 0.96460 0.64322 0.50000 1.00000
  Os6 Os 0.03540 0.35678 0.50000 1.00000
  Os7 Os 0.35678 0.03540 0.50000 1.00000
  Os8 Os 0.64322 0.96460 0.50000 1.00000
  Os9 Os 0.53540 0.14322 0.00000 1.00000
  Os10 Os 0.46460 0.85678 0.00000 1.00000
  Os11 Os 0.30882 0.30882 0.24801 1.00000
  Os12 Os 0.69118 0.69118 0.24801 1.00000
  Os13 Os 0.19118 0.80882 0.74801 1.00000
  Os14 Os 0.80882 0.19118 0.74801 1.00000
  Os15 Os 0.19118 0.80882 0.25199 1.00000
  Os16 Os 0.80882 0.19118 0.25199 1.00000
  Os17 Os 0.30882 0.30882 0.75199 1.00000
  Os18 Os 0.69118 0.69118 0.75199 1.00000
  Ta1 Ta 0.39521 0.60479 0.00000 1.00000
  Ta2 Ta 0.60479 0.39521 0.00000 1.00000
  Ta3 Ta 0.89521 0.89521 0.50000 1.00000
  Ta4 Ta 0.10479 0.10479 0.50000 1.00000
  Ta5 Ta 0.05260 0.26812 0.00000 1.00000
  Ta6 Ta 0.94740 0.73188 0.00000 1.00000
  Ta7 Ta 0.23188 0.55260 0.50000 1.00000
  Ta8 Ta 0.76812 0.44740 0.50000 1.00000
  Ta9 Ta 0.44740 0.76812 0.50000 1.00000
  Ta10 Ta 0.55260 0.23188 0.50000 1.00000
  Ta11 Ta 0.26812 0.05260 0.00000 1.00000
  Ta12 Ta 0.73188 0.94740 0.00000 1.00000
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