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Hf5(HC)2

Alexandria ALEX

Alex-ID: agm007197351 · Space group: C2/m (#12)

Basic Information

Formula
Hf5(HC)2
Alex-ID
agm007197351
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.51
ų
Cell a
5.8318
Å
Cell b
5.8318
Å
Cell c
8.1327
Å
α angle
55.60
°
β angle
55.60
°
γ angle
33.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf5(HC)2
Hf
5.00 · 55.6%
H
2.00 · 22.2%
C
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
-0.5811
eV/atom
Corrected total energy
-79.9241
eV
Raw total energy
-79.9241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0669
eV
DOS at Fermi level
4.8479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_452_spg12

Decomposition

Hf2C Hf2H2C Hf

Computed at

2024-03-15 05:44:19.000332

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: agm007197351).

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 agm007197351
data_agm007197351
_cell_length_a     5.83181
_cell_length_b     5.83181
_cell_length_c     8.13270
_cell_angle_alpha  55.59941
_cell_angle_beta   55.59941
_cell_angle_gamma  33.25766
_cell_volume       122.51172
_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 0.61123 0.61123 0.57591 1.00000
  Hf2 Hf 0.38877 0.38877 0.42409 1.00000
  Hf3 Hf 0.81872 0.81872 0.80278 1.00000
  Hf4 Hf 0.18128 0.18128 0.19722 1.00000
  Hf5 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.77155 0.77155 0.25749 1.00000
  H2 H 0.22845 0.22845 0.74251 1.00000
  C1 C 0.59227 0.59227 0.10079 1.00000
  C2 C 0.40773 0.40773 0.89921 1.00000
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