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CeCu2H6Pd

Alexandria ALEX

Alex-ID: agm007693616 · Space group: P-1 (#2)

Basic Information

Formula
CeCu2H6Pd
Alex-ID
agm007693616
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.86
ų
Cell a
4.1295
Å
Cell b
4.5832
Å
Cell c
6.0170
Å
α angle
110.22
°
β angle
87.83
°
γ angle
116.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCu2H6Pd
Ce
1.00 · 10.0%
Cu
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.1927
eV/atom
Corrected total energy
-40.8118
eV
Raw total energy
-40.8118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
7.6745
Total magnetisation
1.1295
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

CeH4Pd CuH4 Cu

Computed at

2024-03-05 14:37:11.463355

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: agm007693616).

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 agm007693616
data_agm007693616
_cell_length_a     4.12948
_cell_length_b     4.58325
_cell_length_c     6.01702
_cell_angle_alpha  110.22260
_cell_angle_beta   87.82790
_cell_angle_gamma  116.33735
_cell_volume       94.86139
_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
  Ce1 Ce 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.28769 0.54402 0.85912 1.00000
  Cu2 Cu 0.71231 0.45598 0.14088 1.00000
  H1 H 0.15498 0.35737 0.56947 1.00000
  H2 H 0.16334 0.78648 0.11308 1.00000
  H3 H 0.29482 0.36264 0.23392 1.00000
  H4 H 0.84502 0.64263 0.43053 1.00000
  H5 H 0.83666 0.21352 0.88692 1.00000
  H6 H 0.70518 0.63736 0.76608 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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