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Hf(TaC)3

Alexandria ALEX

Alex-ID: agm005909565 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Hf(TaC)3
Alex-ID
agm005909565
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
193.33
ų
Cell a
6.4204
Å
Cell b
6.4203
Å
Cell c
6.5628
Å
α angle
60.72
°
β angle
60.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TaC)3
Hf
2.00 · 14.3%
Ta
6.00 · 42.9%
C
6.00 · 42.9%

Energy & Stability

Energy above hull
0.5882
eV/atom
Formation energy
-0.1323
eV/atom
Corrected total energy
-148.2184
eV
Raw total energy
-148.2184
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
7.9116
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_385_spg148

Decomposition

Hf3TaC4 Hf(TaC)2 Ta6C5

Computed at

2023-08-04 18:38:13.227106

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: agm005909565).

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 agm005909565
data_agm005909565
_cell_length_a     6.42038
_cell_length_b     6.42031
_cell_length_c     6.56275
_cell_angle_alpha  60.71538
_cell_angle_beta   60.71603
_cell_angle_gamma  59.99990
_cell_volume       193.33114
_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
  Hf1 Hf 0.67381 0.67380 0.97860 1.00000
  Hf2 Hf 0.32619 0.32620 0.02140 1.00000
  Ta1 Ta 0.16774 0.62935 0.33284 1.00000
  Ta2 Ta 0.87007 0.16775 0.33284 1.00000
  Ta3 Ta 0.62936 0.87006 0.33283 1.00000
  Ta4 Ta 0.37064 0.12994 0.66717 1.00000
  Ta5 Ta 0.12993 0.83225 0.66716 1.00000
  Ta6 Ta 0.83226 0.37065 0.66716 1.00000
  C1 C 0.47891 0.70116 0.74179 1.00000
  C2 C 0.70117 0.07814 0.74178 1.00000
  C3 C 0.07815 0.47890 0.74178 1.00000
  C4 C 0.92185 0.52110 0.25822 1.00000
  C5 C 0.29883 0.92186 0.25822 1.00000
  C6 C 0.52109 0.29884 0.25821 1.00000
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