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Ho2Cu3Pd

Alexandria ALEX

Alex-ID: agm005667579 · Space group: Pmm2 (#25)

Basic Information

Formula
Ho2Cu3Pd
Alex-ID
agm005667579
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
112.28
ų
Cell a
3.5155
Å
Cell b
4.3124
Å
Cell c
7.4064
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2Cu3Pd
Ho
2.00 · 33.3%
Cu
3.00 · 50.0%
Pd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.3942
eV/atom
Corrected total energy
-29.1948
eV
Raw total energy
-29.1947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3171
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_138_spg25

Decomposition

Ho2Cu7 HoCu2 HoPd

Computed at

2023-08-17 14:38:32.578271

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: agm005667579).

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 agm005667579
data_agm005667579
_cell_length_a     3.51552
_cell_length_b     4.31244
_cell_length_c     7.40638
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       112.28414
_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
  Ho1 Ho 0.00000 0.50000 0.00289 1.00000
  Ho2 Ho 0.00000 0.00000 0.49825 1.00000
  Cu1 Cu 0.50000 0.00000 0.82922 1.00000
  Cu2 Cu 0.50000 0.00000 0.15488 1.00000
  Cu3 Cu 0.50000 0.50000 0.67895 1.00000
  Pd1 Pd 0.50000 0.50000 0.33580 1.00000
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