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Hf2Co6H5

Alexandria ALEX

Alex-ID: agm073030968 · Space group: Amm2 (#38)

Basic Information

Formula
Hf2Co6H5
Alex-ID
agm073030968
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
114.02
ų
Cell a
5.6208
Å
Cell b
5.6208
Å
Cell c
4.1864
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Co6H5
Hf
2.00 · 15.4%
Co
6.00 · 46.2%
H
5.00 · 38.5%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.2164
eV/atom
Corrected total energy
-81.6618
eV
Raw total energy
-81.6618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.2040
Total magnetisation
0.0100
μB

Additional Information

Prototype ID

A2B5C6_234_spg38

Decomposition

Hf6Co23 HfCoH3 Co

Computed at

2024-10-28 23:29:45

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: agm073030968).

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 agm073030968
data_agm073030968
_cell_length_a     5.62077
_cell_length_b     5.62077
_cell_length_c     4.18643
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.44845
_cell_volume       114.02116
_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 0.33474 0.66526 0.00000 1.00000
  Hf2 Hf 0.66612 0.33388 0.50000 1.00000
  Co1 Co 0.28454 0.14130 0.00000 1.00000
  Co2 Co 0.85870 0.71546 0.00000 1.00000
  Co3 Co 0.14846 0.28292 0.50000 1.00000
  Co4 Co 0.71708 0.85154 0.50000 1.00000
  Co5 Co 0.86064 0.13936 0.00000 1.00000
  Co6 Co 0.14364 0.85636 0.50000 1.00000
  H1 H 0.90492 0.45070 0.00000 1.00000
  H2 H 0.54930 0.09508 0.00000 1.00000
  H3 H 0.45365 0.89346 0.50000 1.00000
  H4 H 0.10654 0.54635 0.50000 1.00000
  H5 H 0.54667 0.45333 0.00000 1.00000
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