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Cu2HPd3

Alexandria ALEX

Alex-ID: agm005666416 · Space group: Imma (#74)

Basic Information

Formula
Cu2HPd3
Alex-ID
agm005666416
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
152.63
ų
Cell a
4.4128
Å
Cell b
5.5703
Å
Cell c
7.1325
Å
α angle
113.04
°
β angle
72.65
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2HPd3
Cu
4.00 · 33.3%
H
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0701
eV/atom
Formation energy
-0.0407
eV/atom
Corrected total energy
-54.7646
eV
Raw total energy
-54.7646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.5214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1839_spg74

Decomposition

CuHPd2 CuPd

Computed at

2023-07-10 02:18:47.423078

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: agm005666416).

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 agm005666416
data_agm005666416
_cell_length_a     4.41276
_cell_length_b     5.57031
_cell_length_c     7.13246
_cell_angle_alpha  113.04355
_cell_angle_beta   72.65104
_cell_angle_gamma  90.00904
_cell_volume       152.62839
_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
  Cu1 Cu 0.67699 0.81749 0.63574 1.00000
  Cu2 Cu 0.67699 0.31774 0.63574 1.00000
  Cu3 Cu 0.32301 0.68226 0.36426 1.00000
  Cu4 Cu 0.32301 0.18251 0.36426 1.00000
  H1 H 0.89813 0.75015 0.00022 1.00000
  H2 H 0.10187 0.24985 0.99978 1.00000
  Pd1 Pd 0.50660 0.25002 0.00003 1.00000
  Pd2 Pd 0.49340 0.74998 0.99997 1.00000
  Pd3 Pd 0.13372 0.11074 0.72094 1.00000
  Pd4 Pd 0.86387 0.38909 0.27871 1.00000
  Pd5 Pd 0.13613 0.61091 0.72129 1.00000
  Pd6 Pd 0.86628 0.88926 0.27906 1.00000
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