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HfAl2CuH8

Alexandria ALEX

Alex-ID: agm007168750 · Space group: P-1 (#2)

Basic Information

Formula
HfAl2CuH8
Alex-ID
agm007168750
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.33
ų
Cell a
3.4366
Å
Cell b
4.8941
Å
Cell c
7.7876
Å
α angle
78.11
°
β angle
101.22
°
γ angle
112.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl2CuH8
Hf
1.00 · 8.3%
Al
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1796
eV/atom
Formation energy
-0.0655
eV/atom
Corrected total energy
-48.3080
eV
Raw total energy
-48.3080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_209_spg12

Decomposition

Al4Cu9 Al9Cu13 Hf4H15 AlH3

Computed at

2024-08-14 07:21:39.742252

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: agm007168750).

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 agm007168750
data_agm007168750
_cell_length_a     3.43656
_cell_length_b     4.89405
_cell_length_c     7.78757
_cell_angle_alpha  78.11363
_cell_angle_beta   101.21833
_cell_angle_gamma  112.63467
_cell_volume       117.32920
_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 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.21192 0.13179 0.31673 1.00000
  Al2 Al 0.78808 0.86821 0.68327 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  H1 H 0.54689 0.46315 0.64814 1.00000
  H2 H 0.04652 0.77621 0.26686 1.00000
  H3 H 0.45311 0.53685 0.35186 1.00000
  H4 H 0.77346 0.25921 0.29704 1.00000
  H5 H 0.22654 0.74079 0.70296 1.00000
  H6 H 0.81087 0.71027 0.91135 1.00000
  H7 H 0.18913 0.28973 0.08865 1.00000
  H8 H 0.95348 0.22379 0.73314 1.00000
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