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Hf3FeC2

Alexandria ALEX

Alex-ID: agm002201860 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Hf3FeC2
Alex-ID
agm002201860
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
169.87
ų
Cell a
3.2553
Å
Cell b
3.2553
Å
Cell c
18.5102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3FeC2
C
4.00 · 33.3%
Hf
6.00 · 50.0%
Fe
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.5497
eV/atom
Corrected total energy
-120.1379
eV
Raw total energy
-120.1379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
4.3402
Total magnetisation
2.0168
μB

Additional Information

Prototype ID

AB2C3_131_spg194

Decomposition

HfFe Hf6C5 HfFe2

Computed at

2018-07-17 04:22:53

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: agm002201860).

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 agm002201860
data_agm002201860
_cell_length_a     3.25531
_cell_length_b     3.25531
_cell_length_c     18.51024
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       169.87433
_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 0.66667 0.33333 0.57425 1.00000
  C2 C 0.33333 0.66667 0.07424 1.00000
  C3 C 0.66667 0.33333 0.92572 1.00000
  C4 C 0.33333 0.66667 0.42573 1.00000
  Hf1 Hf 0.33333 0.66667 0.64313 1.00000
  Hf2 Hf 0.66667 0.33333 0.14313 1.00000
  Hf3 Hf 0.66667 0.33333 0.35685 1.00000
  Hf4 Hf 0.33333 0.66667 0.85684 1.00000
  Hf5 Hf 0.00000 0.00000 0.49999 1.00000
  Hf6 Hf 0.00000 0.00000 0.99998 1.00000
  Fe1 Fe 0.00000 0.00000 0.24999 1.00000
  Fe2 Fe 0.00000 0.00000 0.74999 1.00000
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