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HfNb4CN4

Alexandria ALEX

Alex-ID: agm005505534 · Space group: I4/mmm (#139)

Basic Information

Formula
HfNb4CN4
Alex-ID
agm005505534
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
113.12
ų
Cell a
11.5414
Å
Cell b
11.5414
Å
Cell c
11.5414
Å
α angle
164.26
°
β angle
164.26
°
γ angle
22.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfNb4CN4
Hf
1.00 · 10.0%
Nb
4.00 · 40.0%
C
1.00 · 10.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1651
eV/atom
Formation energy
-1.0968
eV/atom
Corrected total energy
-102.2346
eV
Raw total energy
-102.2346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
2.7261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_5_spg139

Decomposition

Hf5N6 Nb6C5 NbN

Computed at

2023-03-20 22:14:12.462900

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: agm005505534).

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 agm005505534
data_agm005505534
_cell_length_a     11.54144
_cell_length_b     11.54144
_cell_length_c     11.54144
_cell_angle_alpha  164.25965
_cell_angle_beta   164.25965
_cell_angle_gamma  22.33137
_cell_volume       113.11771
_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
  Nb1 Nb 0.40520 0.40520 0.00000 1.00000
  Nb2 Nb 0.79478 0.79478 0.00000 1.00000
  Nb3 Nb 0.20522 0.20522 0.00000 1.00000
  Nb4 Nb 0.59480 0.59480 0.00000 1.00000
  C1 C 0.50000 0.50000 0.00000 1.00000
  N1 N 0.89780 0.89780 0.00000 1.00000
  N2 N 0.30390 0.30390 0.00000 1.00000
  N3 N 0.69610 0.69610 0.00000 1.00000
  N4 N 0.10220 0.10220 0.00000 1.00000
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