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Y2Ta2Os3

Alexandria ALEX

Alex-ID: agm011256128 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Y2Ta2Os3
Alex-ID
agm011256128
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
137.94
ų
Cell a
13.8347
Å
Cell b
13.8347
Å
Cell c
13.8347
Å
α angle
166.81
°
β angle
166.81
°
γ angle
18.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Ta2Os3
Y
2.00 · 28.6%
Ta
2.00 · 28.6%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-0.3013
eV/atom
Corrected total energy
-72.4298
eV
Raw total energy
-72.4298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
3.0671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_518_spg71

Decomposition

Y2TaOs3 Ta3Os Y3Os

Computed at

2024-03-08 19:21:02.458220

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: agm011256128).

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 agm011256128
data_agm011256128
_cell_length_a     13.83467
_cell_length_b     13.83467
_cell_length_c     13.83467
_cell_angle_alpha  166.80587
_cell_angle_beta   166.80587
_cell_angle_gamma  18.70101
_cell_volume       137.94108
_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
  Y1 Y 0.31138 0.31138 0.00000 1.00000
  Y2 Y 0.68862 0.68862 0.00000 1.00000
  Ta1 Ta 0.43909 0.43909 0.00000 1.00000
  Ta2 Ta 0.56091 0.56091 0.00000 1.00000
  Os1 Os 0.11552 0.11552 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.00000 1.00000
  Os3 Os 0.88448 0.88448 0.00000 1.00000
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