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HfTc2C

Alexandria ALEX

Alex-ID: agm002808066 · Space group: I-42d (#122)

Basic Information

Formula
HfTc2C
Alex-ID
agm002808066
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
115.61
ų
Cell a
6.9953
Å
Cell b
6.9953
Å
Cell c
5.4817
Å
α angle
50.35
°
β angle
50.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTc2C
C
2.00 · 25.0%
Hf
2.00 · 25.0%
Tc
4.00 · 50.0%

Energy & Stability

Energy above hull
0.4124
eV/atom
Formation energy
-0.0592
eV/atom
Corrected total energy
-80.2926
eV
Raw total energy
-80.2926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Tc HfC

Computed at

2016-12-17 13:53:53

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: agm002808066).

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 agm002808066
data_agm002808066
_cell_length_a     6.99530
_cell_length_b     6.99530
_cell_length_c     5.48167
_cell_angle_alpha  50.35253
_cell_angle_beta   50.35253
_cell_angle_gamma  90.00000
_cell_volume       115.60962
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  C2 C 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Tc1 Tc 0.51189 0.12500 0.25000 1.00000
  Tc2 Tc 0.23811 0.62500 0.25000 1.00000
  Tc3 Tc 0.37500 0.48811 0.75000 1.00000
  Tc4 Tc 0.87500 0.76189 0.75000 1.00000
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