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Ta3Cu2Os3

Alexandria ALEX

Alex-ID: agm008852257 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ta3Cu2Os3
Alex-ID
agm008852257
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
124.17
ų
Cell a
9.4090
Å
Cell b
9.4090
Å
Cell c
9.4090
Å
α angle
160.94
°
β angle
152.82
°
γ angle
33.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3Cu2Os3
Ta
3.00 · 37.5%
Cu
2.00 · 25.0%
Os
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.0943
eV/atom
Corrected total energy
-78.3212
eV
Raw total energy
-78.3212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_1478_spg71

Decomposition

Ta3Os2 Ta3Os4 Cu

Computed at

2024-03-11 22:30:33.647674

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: agm008852257).

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 agm008852257
data_agm008852257
_cell_length_a     9.40904
_cell_length_b     9.40904
_cell_length_c     9.40904
_cell_angle_alpha  160.93847
_cell_angle_beta   152.81710
_cell_angle_gamma  33.41319
_cell_volume       124.17346
_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 0.86707 0.86707 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  Ta3 Ta 0.13293 0.13293 0.00000 1.00000
  Cu1 Cu 0.74277 0.24277 0.50000 1.00000
  Cu2 Cu 0.25723 0.75723 0.50000 1.00000
  Os1 Os 0.37934 0.37934 0.00000 1.00000
  Os2 Os 0.62066 0.62066 0.00000 1.00000
  Os3 Os 0.00000 0.50000 0.50000 1.00000
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