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HfTi2(NbC2)3

Alexandria ALEX

Alex-ID: agm050249168 · Space group: C2/m (#12)

Basic Information

Formula
HfTi2(NbC2)3
Alex-ID
agm050249168
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
134.68
ų
Cell a
5.4808
Å
Cell b
5.4808
Å
Cell c
5.4950
Å
α angle
80.40
°
β angle
80.40
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfTi2(NbC2)3
Hf
1.00 · 8.3%
Ti
2.00 · 16.7%
Nb
3.00 · 25.0%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-0.6805
eV/atom
Corrected total energy
-119.4623
eV
Raw total energy
-119.4623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Hf3NbC4 Ti2NbC3 Nb6C5 C

Computed at

2024-08-07 15:53:32.865627

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: agm050249168).

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 agm050249168
data_agm050249168
_cell_length_a     5.48077
_cell_length_b     5.48077
_cell_length_c     5.49500
_cell_angle_alpha  80.39881
_cell_angle_beta   80.39881
_cell_angle_gamma  120.04819
_cell_volume       134.68370
_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
  Ti1 Ti 0.66664 0.33336 0.00000 1.00000
  Ti2 Ti 0.33336 0.66664 0.00000 1.00000
  Nb1 Nb 0.83278 0.16722 0.50000 1.00000
  Nb2 Nb 0.16722 0.83278 0.50000 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
  C1 C 0.57768 0.91702 0.24837 1.00000
  C2 C 0.74280 0.74280 0.75324 1.00000
  C3 C 0.42232 0.08298 0.75163 1.00000
  C4 C 0.91702 0.57768 0.24837 1.00000
  C5 C 0.25720 0.25720 0.24676 1.00000
  C6 C 0.08298 0.42232 0.75163 1.00000
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