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Ta6BC3

Alexandria ALEX

Alex-ID: agm006017378 · Space group: R3 (#146)

Basic Information

Formula
Ta6BC3
Alex-ID
agm006017378
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
131.93
ų
Cell a
5.5217
Å
Cell b
5.5217
Å
Cell c
5.9269
Å
α angle
62.24
°
β angle
62.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta6BC3
Ta
6.00 · 60.0%
B
1.00 · 10.0%
C
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.5482
eV/atom
Corrected total energy
-110.9466
eV
Raw total energy
-110.9466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

TaB Ta6C5 Ta2C

Computed at

2023-09-07 08:58:05

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: agm006017378).

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 agm006017378
data_agm006017378
_cell_length_a     5.52174
_cell_length_b     5.52174
_cell_length_c     5.92690
_cell_angle_alpha  62.23667
_cell_angle_beta   62.23667
_cell_angle_gamma  60.00000
_cell_volume       131.93141
_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 0.92348 0.57008 0.24879 1.00000
  Ta2 Ta 0.25765 0.92348 0.24879 1.00000
  Ta3 Ta 0.57008 0.25765 0.24879 1.00000
  Ta4 Ta 0.07833 0.41832 0.75215 1.00000
  Ta5 Ta 0.75120 0.07833 0.75215 1.00000
  Ta6 Ta 0.41832 0.75120 0.75215 1.00000
  B1 B 0.83950 0.83950 0.48151 1.00000
  C1 C 0.33964 0.33964 0.98109 1.00000
  C2 C 0.66223 0.66223 0.01330 1.00000
  C3 C 0.15957 0.15957 0.52129 1.00000
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