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Hf3(Cu2Pd)2

Alexandria ALEX

Alex-ID: agm005686363 · Space group: C2/c (#15)

Basic Information

Formula
Hf3(Cu2Pd)2
Alex-ID
agm005686363
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
289.71
ų
Cell a
4.7714
Å
Cell b
7.9846
Å
Cell c
7.9846
Å
α angle
75.27
°
β angle
82.08
°
γ angle
82.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3(Cu2Pd)2
Hf
6.00 · 33.3%
Cu
8.00 · 44.4%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-0.2855
eV/atom
Corrected total energy
-118.9102
eV
Raw total energy
-118.9102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1070
eV
DOS at Fermi level
9.6549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Hf3Cu8 HfCuPd Hf7Cu10

Computed at

2023-06-26 23:46:35.250491

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: agm005686363).

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 agm005686363
data_agm005686363
_cell_length_a     4.77139
_cell_length_b     7.98457
_cell_length_c     7.98456
_cell_angle_alpha  75.27059
_cell_angle_beta   82.08372
_cell_angle_gamma  82.08354
_cell_volume       289.71173
_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 0.08594 0.96455 0.71829 1.00000
  Hf2 Hf 0.41406 0.28171 0.03545 1.00000
  Hf3 Hf 0.91406 0.03545 0.28171 1.00000
  Hf4 Hf 0.58594 0.71829 0.96455 1.00000
  Hf5 Hf 0.25000 0.37806 0.62194 1.00000
  Hf6 Hf 0.75000 0.62194 0.37806 1.00000
  Cu1 Cu 0.53303 0.07859 0.80729 1.00000
  Cu2 Cu 0.96697 0.19271 0.92141 1.00000
  Cu3 Cu 0.46697 0.92141 0.19271 1.00000
  Cu4 Cu 0.03303 0.80729 0.07859 1.00000
  Cu5 Cu 0.63611 0.86405 0.60003 1.00000
  Cu6 Cu 0.86389 0.39997 0.13595 1.00000
  Cu7 Cu 0.36389 0.13595 0.39997 1.00000
  Cu8 Cu 0.13611 0.60003 0.86405 1.00000
  Pd1 Pd 0.19524 0.73835 0.50276 1.00000
  Pd2 Pd 0.30476 0.49724 0.26164 1.00000
  Pd3 Pd 0.80476 0.26165 0.49724 1.00000
  Pd4 Pd 0.69524 0.50276 0.73836 1.00000
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