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HfCu2H8Ru

Alexandria ALEX

Alex-ID: agm007161008 · Space group: R-3 (#148)

Basic Information

Formula
HfCu2H8Ru
Alex-ID
agm007161008
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
87.55
ų
Cell a
6.1287
Å
Cell b
6.1287
Å
Cell c
6.1287
Å
α angle
40.49
°
β angle
40.49
°
γ angle
40.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCu2H8Ru
Hf
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2155
eV/atom
Formation energy
0.0098
eV/atom
Corrected total energy
-53.3497
eV
Raw total energy
-53.3497
eV

Electronic Structure

Indirect band gap
0.3119
eV
Direct band gap
0.7670
eV
DOS at Fermi level
0.3552
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_210_spg2

Decomposition

CuH4 HfH3Ru Cu

Computed at

2024-08-14 07:49:08.583804

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: agm007161008).

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 agm007161008
data_agm007161008
_cell_length_a     6.12875
_cell_length_b     6.12875
_cell_length_c     6.12875
_cell_angle_alpha  40.49355
_cell_angle_beta   40.49355
_cell_angle_gamma  40.49355
_cell_volume       87.54705
_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
  Cu1 Cu 0.25963 0.25963 0.25963 1.00000
  Cu2 Cu 0.74037 0.74037 0.74037 1.00000
  H1 H 0.16615 0.16615 0.16615 1.00000
  H2 H 0.85306 0.29746 0.66411 1.00000
  H3 H 0.83385 0.83385 0.83385 1.00000
  H4 H 0.29746 0.66411 0.85306 1.00000
  H5 H 0.70254 0.33589 0.14694 1.00000
  H6 H 0.66411 0.85306 0.29746 1.00000
  H7 H 0.33589 0.14694 0.70254 1.00000
  H8 H 0.14694 0.70254 0.33589 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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