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HEAS Data Platform · Materials Science Database

Hf3Ni2C

Alexandria ALEX

Alex-ID: agm003418677 · Space group: Cmmm (#65)

Basic Information

Formula
Hf3Ni2C
Alex-ID
agm003418677
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
182.49
ų
Cell a
4.5035
Å
Cell b
6.5186
Å
Cell c
6.6115
Å
α angle
90.04
°
β angle
109.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ni2C
Hf
6.00 · 50.0%
Ni
4.00 · 33.3%
C
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1493
eV/atom
Formation energy
-0.5173
eV/atom
Corrected total energy
-107.5119
eV
Raw total energy
-107.5119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.8285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_985_spg65

Decomposition

Hf6C5 HfNi HfNi3

Computed at

2022-02-12 17:55:59.271009

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: agm003418677).

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 agm003418677
data_agm003418677
_cell_length_a     4.50355
_cell_length_b     6.51855
_cell_length_c     6.61145
_cell_angle_alpha  90.03512
_cell_angle_beta   109.91263
_cell_angle_gamma  90.00000
_cell_volume       182.48575
_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 0.50000 0.25000 1.00000 1.00000
  Hf2 Hf 0.50000 0.75000 0.00000 1.00000
  Hf3 Hf 0.13217 0.00010 0.26434 1.00000
  Hf4 Hf 0.86783 0.49990 0.73566 1.00000
  Hf5 Hf 0.13217 0.50010 0.26434 1.00000
  Hf6 Hf 0.86783 0.99990 0.73566 1.00000
  Ni1 Ni 0.70231 0.74965 0.40462 1.00000
  Ni2 Ni 0.70231 0.24965 0.40462 1.00000
  Ni3 Ni 0.29769 0.75035 0.59538 1.00000
  Ni4 Ni 0.29769 0.25035 0.59538 1.00000
  C1 C 0.00000 0.75000 0.00000 1.00000
  C2 C 1.00000 0.25000 1.00000 1.00000
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