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Ta4Os3

Alexandria ALEX

Alex-ID: agm005486437 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ta4Os3
Alex-ID
agm005486437
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
116.36
ų
Cell a
11.7047
Å
Cell b
11.7047
Å
Cell c
11.7047
Å
α angle
164.37
°
β angle
164.37
°
γ angle
22.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Os3
Ta
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1642
eV/atom
Formation energy
-0.1559
eV/atom
Corrected total energy
-82.1914
eV
Raw total energy
-82.1914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
4.5719
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Ta3Os2 Ta3Os4

Computed at

2023-03-18 02:47:29.888338

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: agm005486437).

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 agm005486437
data_agm005486437
_cell_length_a     11.70474
_cell_length_b     11.70474
_cell_length_c     11.70474
_cell_angle_alpha  164.37158
_cell_angle_beta   164.37158
_cell_angle_gamma  22.17155
_cell_volume       116.35786
_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 0.85271 0.85271 0.00000 1.00000
  Ta2 Ta 0.56989 0.56989 0.00000 1.00000
  Ta3 Ta 0.43011 0.43011 0.00000 1.00000
  Ta4 Ta 0.14729 0.14729 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.70967 0.70967 0.00000 1.00000
  Os3 Os 0.29033 0.29033 0.00000 1.00000
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