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TaCoAu

Alexandria ALEX

Alex-ID: agm005692316 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TaCoAu
Alex-ID
agm005692316
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
93.58
ų
Cell a
3.0263
Å
Cell b
3.8618
Å
Cell c
8.1490
Å
α angle
90.00
°
β angle
100.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaCoAu
Ta
2.00 · 33.3%
Co
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.1166
eV/atom
Corrected total energy
-45.2074
eV
Raw total energy
-45.2074
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Ta7Co6 TaCo3 Au

Computed at

2023-06-17 05:56:01.226884

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: agm005692316).

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 agm005692316
data_agm005692316
_cell_length_a     3.02633
_cell_length_b     3.86178
_cell_length_c     8.14897
_cell_angle_alpha  90.00000
_cell_angle_beta   100.70123
_cell_angle_gamma  90.00000
_cell_volume       93.58088
_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 0.58912 0.75000 0.17825 1.00000
  Ta2 Ta 0.41088 0.25000 0.82175 1.00000
  Co1 Co 0.95451 0.75000 0.90902 1.00000
  Co2 Co 0.04549 0.25000 0.09098 1.00000
  Au1 Au 0.79642 0.75000 0.59285 1.00000
  Au2 Au 0.20358 0.25000 0.40715 1.00000
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