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AcCd(H3Pd)2

Alexandria ALEX

Alex-ID: agm004946151 · Space group: C2/c (#15)

Basic Information

Formula
AcCd(H3Pd)2
Alex-ID
agm004946151
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.54
ų
Cell a
6.9332
Å
Cell b
6.9332
Å
Cell c
5.3699
Å
α angle
93.36
°
β angle
93.36
°
γ angle
116.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCd(H3Pd)2
Ac
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.3044
eV/atom
Corrected total energy
-75.8003
eV
Raw total energy
-75.8003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1201_spg15

Decomposition

CdH4 Ac(H3Pd)2 AcH4Pd CdPd

Computed at

2023-01-11 14:57:15.659430

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: agm004946151).

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 agm004946151
data_agm004946151
_cell_length_a     6.93316
_cell_length_b     6.93316
_cell_length_c     5.36987
_cell_angle_alpha  93.35906
_cell_angle_beta   93.35906
_cell_angle_gamma  116.51443
_cell_volume       229.53676
_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
  Ac1 Ac 0.16112 0.83888 0.25000 1.00000
  Ac2 Ac 0.83888 0.16112 0.75000 1.00000
  Cd1 Cd 0.64091 0.35909 0.25000 1.00000
  Cd2 Cd 0.35909 0.64091 0.75000 1.00000
  H1 H 0.97209 0.39412 0.24047 1.00000
  H2 H 0.60588 0.02791 0.25953 1.00000
  H3 H 0.02791 0.60588 0.75953 1.00000
  H4 H 0.39412 0.97209 0.74047 1.00000
  H5 H 0.17607 0.16783 0.01766 1.00000
  H6 H 0.83217 0.82393 0.48234 1.00000
  H7 H 0.82393 0.83217 0.98234 1.00000
  H8 H 0.16783 0.17607 0.51766 1.00000
  H9 H 0.41228 0.66148 0.40995 1.00000
  H10 H 0.33852 0.58772 0.09005 1.00000
  H11 H 0.58772 0.33852 0.59005 1.00000
  H12 H 0.66148 0.41228 0.90995 1.00000
  Pd1 Pd 0.36698 0.21552 0.78031 1.00000
  Pd2 Pd 0.78448 0.63302 0.71969 1.00000
  Pd3 Pd 0.63302 0.78448 0.21969 1.00000
  Pd4 Pd 0.21552 0.36698 0.28031 1.00000
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