Navigation

HEAS Data Platform · Materials Science Database

Ta2Ga3Co2

Alexandria ALEX

Alex-ID: agm009347306 · Space group: C2/m (#12)

Basic Information

Formula
Ta2Ga3Co2
Alex-ID
agm009347306
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.84
ų
Cell a
5.1066
Å
Cell b
5.1066
Å
Cell c
5.6123
Å
α angle
76.22
°
β angle
76.22
°
γ angle
46.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2Ga3Co2
Ta
2.00 · 28.6%
Ga
3.00 · 42.9%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1658
eV/atom
Formation energy
-0.1424
eV/atom
Corrected total energy
-48.0373
eV
Raw total energy
-48.0373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0968
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

TaGaCo Ga3Co Ta3Ga2

Computed at

2024-03-10 08:42:59.505391

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: agm009347306).

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 agm009347306
data_agm009347306
_cell_length_a     5.10655
_cell_length_b     5.10655
_cell_length_c     5.61233
_cell_angle_alpha  76.22148
_cell_angle_beta   76.22148
_cell_angle_gamma  46.68634
_cell_volume       102.84206
_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 0.62055 0.62055 0.63673 1.00000
  Ta2 Ta 0.37945 0.37945 0.36327 1.00000
  Ga1 Ga 0.30836 0.30836 0.87520 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.69164 0.69164 0.12480 1.00000
  Co1 Co 0.11557 0.11557 0.34412 1.00000
  Co2 Co 0.88443 0.88443 0.65588 1.00000
Get direct link