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Hf3C2O

Alexandria ALEX

Alex-ID: agm005802233 · Space group: C2/m (#12)

Basic Information

Formula
Hf3C2O
Alex-ID
agm005802233
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.04
ų
Cell a
3.2652
Å
Cell b
5.6995
Å
Cell c
9.2685
Å
α angle
65.54
°
β angle
90.00
°
γ angle
106.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3C2O
Hf
6.00 · 50.0%
C
4.00 · 33.3%
O
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.6471
eV/atom
Corrected total energy
-126.2978
eV
Raw total energy
-124.8932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0693
eV
DOS at Fermi level
2.9602
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_793_spg2

Decomposition

Hf6C5 Hf3C2 HfO2

Computed at

2023-08-07 08:15:56.828702

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: agm005802233).

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 agm005802233
data_agm005802233
_cell_length_a     3.26524
_cell_length_b     5.69949
_cell_length_c     9.26851
_cell_angle_alpha  65.54425
_cell_angle_beta   90.00000
_cell_angle_gamma  106.64556
_cell_volume       149.03655
_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 0.66497 0.32993 0.92417 1.00000
  Hf2 Hf 0.99256 0.98513 0.75638 1.00000
  Hf3 Hf 0.65506 0.31012 0.41225 1.00000
  Hf4 Hf 0.00744 0.01487 0.24362 1.00000
  Hf5 Hf 0.33504 0.67007 0.07583 1.00000
  Hf6 Hf 0.34494 0.68988 0.58775 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.66462 0.32924 0.16893 1.00000
  C4 C 0.33538 0.67076 0.83107 1.00000
  O1 O 0.32924 0.65848 0.34482 1.00000
  O2 O 0.67076 0.34152 0.65518 1.00000
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