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HfCo5H12

Alexandria ALEX

Alex-ID: agm006567897 · Space group: P-1 (#2)

Basic Information

Formula
HfCo5H12
Alex-ID
agm006567897
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
115.23
ų
Cell a
4.4098
Å
Cell b
4.6086
Å
Cell c
6.3122
Å
α angle
103.79
°
β angle
92.83
°
γ angle
110.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCo5H12
Hf
1.00 · 5.6%
Co
5.00 · 27.8%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.0996
eV/atom
Corrected total energy
-86.2412
eV
Raw total energy
-86.2412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
6.1918
Total magnetisation
0.7037
μB

Additional Information

Prototype ID

AB5C12_28_spg2

Decomposition

HfCoH6 CoH H2

Computed at

2024-02-26 10:34:54

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: agm006567897).

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 agm006567897
data_agm006567897
_cell_length_a     4.40984
_cell_length_b     4.60859
_cell_length_c     6.31221
_cell_angle_alpha  103.78720
_cell_angle_beta   92.82697
_cell_angle_gamma  110.75158
_cell_volume       115.23462
_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 0.50000 0.50000 1.00000
  Co1 Co 0.24472 0.95437 0.62904 1.00000
  Co2 Co 0.75528 0.04563 0.37096 1.00000
  Co3 Co 0.96011 0.54557 0.20420 1.00000
  Co4 Co 0.03989 0.45443 0.79580 1.00000
  Co5 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.37713 0.75446 0.77497 1.00000
  H2 H 0.62287 0.24554 0.22503 1.00000
  H3 H 0.18525 0.74141 0.03514 1.00000
  H4 H 0.81475 0.25859 0.96486 1.00000
  H5 H 0.64755 0.18645 0.63459 1.00000
  H6 H 0.35245 0.81355 0.36541 1.00000
  H7 H 0.08033 0.21191 0.57293 1.00000
  H8 H 0.91967 0.78809 0.42707 1.00000
  H9 H 0.90921 0.73666 0.75063 1.00000
  H10 H 0.09079 0.26334 0.24937 1.00000
  H11 H 0.73134 0.75972 0.12901 1.00000
  H12 H 0.26866 0.24028 0.87099 1.00000
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