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Hf(TaC)2

Alexandria ALEX

Alex-ID: agm005960302 · Space group: Immm (#71)

Basic Information

Formula
Hf(TaC)2
Alex-ID
agm005960302
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
69.22
ų
Cell a
3.2210
Å
Cell b
4.3599
Å
Cell c
5.6252
Å
α angle
112.80
°
β angle
106.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TaC)2
Hf
1.00 · 20.0%
Ta
2.00 · 40.0%
C
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.6776
eV/atom
Corrected total energy
-55.4945
eV
Raw total energy
-55.4945
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
2.0349
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_469_spg12

Decomposition

Hf(TaC)2

Computed at

2023-08-03 11:22:07.580434

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: agm005960302).

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 agm005960302
data_agm005960302
_cell_length_a     3.22095
_cell_length_b     4.35989
_cell_length_c     5.62519
_cell_angle_alpha  112.80106
_cell_angle_beta   106.63639
_cell_angle_gamma  90.00001
_cell_volume       69.22078
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.68318 0.68318 0.36636 1.00000
  Ta2 Ta 0.31682 0.31682 0.63364 1.00000
  C1 C 0.33321 0.83321 0.66643 1.00000
  C2 C 0.66679 0.16679 0.33357 1.00000
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