Navigation

HEAS Data Platform · Materials Science Database

TaNb2Co3

Alexandria ALEX

Alex-ID: agm005664530 · Space group: C2/m (#12)

Basic Information

Formula
TaNb2Co3
Alex-ID
agm005664530
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.25
ų
Cell a
4.0721
Å
Cell b
5.1184
Å
Cell c
8.7865
Å
α angle
98.14
°
β angle
103.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaNb2Co3
Ta
2.00 · 16.7%
Nb
4.00 · 33.3%
Co
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1211
eV/atom
Formation energy
-0.0855
eV/atom
Corrected total energy
-107.7533
eV
Raw total energy
-107.7533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
11.2067
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_2328_spg12

Decomposition

Nb7Co6 Ta7Co6 TaCo3

Computed at

2023-08-17 09:58:10.878726

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: agm005664530).

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 agm005664530
data_agm005664530
_cell_length_a     4.07213
_cell_length_b     5.11840
_cell_length_c     8.78646
_cell_angle_alpha  98.13720
_cell_angle_beta   103.39879
_cell_angle_gamma  90.00000
_cell_volume       176.25332
_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 0.30734 0.66880 0.61468 1.00000
  Ta2 Ta 0.69266 0.33120 0.38532 1.00000
  Nb1 Nb 0.14124 0.83080 0.28247 1.00000
  Nb2 Nb 0.85876 0.16920 0.71753 1.00000
  Nb3 Nb 0.95930 0.72804 0.91860 1.00000
  Nb4 Nb 0.04070 0.27196 0.08140 1.00000
  Co1 Co 0.57221 0.55764 0.14442 1.00000
  Co2 Co 0.42779 0.44236 0.85558 1.00000
  Co3 Co 0.57038 0.00698 0.14076 1.00000
  Co4 Co 0.42962 0.99302 0.85924 1.00000
  Co5 Co 0.73242 0.83268 0.46483 1.00000
  Co6 Co 0.26758 0.16732 0.53517 1.00000
Get direct link