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Hf2NiC

Alexandria ALEX

Alex-ID: agm005757690 · Space group: Cmcm (#63)

Basic Information

Formula
Hf2NiC
Alex-ID
agm005757690
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
116.51
ų
Cell a
3.4119
Å
Cell b
3.3329
Å
Cell c
10.3807
Å
α angle
99.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2NiC
Hf
4.00 · 50.0%
Ni
2.00 · 25.0%
C
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.6876
eV/atom
Corrected total energy
-75.3302
eV
Raw total energy
-75.3302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1069
eV
DOS at Fermi level
3.3497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Hf6C5 HfNi HfNi3

Computed at

2023-07-11 20:46:43.121803

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: agm005757690).

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 agm005757690
data_agm005757690
_cell_length_a     3.41191
_cell_length_b     3.33292
_cell_length_c     10.38071
_cell_angle_alpha  99.23790
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       116.51446
_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 0.75000 0.69648 0.39297 1.00000
  Hf2 Hf 0.25000 0.30352 0.60703 1.00000
  Hf3 Hf 0.75000 0.91552 0.83103 1.00000
  Hf4 Hf 0.25000 0.08448 0.16897 1.00000
  Ni1 Ni 0.25000 0.45831 0.91662 1.00000
  Ni2 Ni 0.75000 0.54169 0.08338 1.00000
  C1 C 0.25000 0.19324 0.38647 1.00000
  C2 C 0.75000 0.80676 0.61353 1.00000
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