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HfCoH3

Alexandria ALEX

Alex-ID: agm005758690 · Space group: P2_1/m (#11)

Basic Information

Formula
HfCoH3
Alex-ID
agm005758690
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
81.86
ų
Cell a
4.1593
Å
Cell b
4.1008
Å
Cell c
5.3890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
117.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCoH3
Hf
2.00 · 20.0%
Co
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1459
eV/atom
Formation energy
-0.3208
eV/atom
Corrected total energy
-56.8007
eV
Raw total energy
-56.8007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0572
eV
DOS at Fermi level
3.5636
Total magnetisation
0.4283
μB

Additional Information

Prototype ID

ABC3_7840_spg11

Decomposition

HfCoH3

Computed at

2023-07-04 01:53:38.819872

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: agm005758690).

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 agm005758690
data_agm005758690
_cell_length_a     4.15929
_cell_length_b     4.10081
_cell_length_c     5.38896
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00001
_cell_angle_gamma  117.04988
_cell_volume       81.86184
_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 0.34598 0.67010 0.75000 1.00000
  Hf2 Hf 0.65402 0.32990 0.25000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  H1 H 0.77273 0.59246 0.57693 1.00000
  H2 H 0.22727 0.40754 0.42307 1.00000
  H3 H 0.22727 0.40754 0.07693 1.00000
  H4 H 0.77273 0.59246 0.92307 1.00000
  H5 H 0.85133 0.14263 0.75000 1.00000
  H6 H 0.14867 0.85737 0.25000 1.00000
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