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HfCu5H7

Alexandria ALEX

Alex-ID: agm007344043 · Space group: P1 (#1)

Basic Information

Formula
HfCu5H7
Alex-ID
agm007344043
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.29
ų
Cell a
4.9603
Å
Cell b
5.2368
Å
Cell c
6.2713
Å
α angle
114.94
°
β angle
113.31
°
γ angle
103.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCu5H7
Hf
1.00 · 7.7%
Cu
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-53.1268
eV
Raw total energy
-53.1268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4078
eV
DOS at Fermi level
1.2774
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_186_spg1

Decomposition

CuH4 Hf4H15 Cu

Computed at

2025-05-27 21:23:33

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: agm007344043).

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 agm007344043
data_agm007344043
_cell_length_a     4.96033
_cell_length_b     5.23685
_cell_length_c     6.27126
_cell_angle_alpha  114.94064
_cell_angle_beta   113.31135
_cell_angle_gamma  103.93186
_cell_volume       118.29036
_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 0.97714 0.23607 0.03413 1.00000
  Cu1 Cu 0.27020 0.84061 0.06224 1.00000
  Cu2 Cu 0.28513 0.66325 0.60193 1.00000
  Cu3 Cu 0.67723 0.66321 0.42862 1.00000
  Cu4 Cu 0.18986 0.06714 0.49526 1.00000
  Cu5 Cu 0.69740 0.63178 0.97548 1.00000
  H1 H 0.37027 0.57027 0.09533 1.00000
  H2 H 0.55323 0.89621 0.95259 1.00000
  H3 H 0.59658 0.25064 0.75581 1.00000
  H4 H 0.95834 0.63115 0.29873 1.00000
  H5 H 0.42465 0.25063 0.24220 1.00000
  H6 H 0.02041 0.26181 0.38283 1.00000
  H7 H 0.97956 0.03723 0.67484 1.00000
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