Navigation

HEAS Data Platform · Materials Science Database

AcHPd4

Alexandria ALEX

Alex-ID: agm005772012 · Space group: C2/m (#12)

Basic Information

Formula
AcHPd4
Alex-ID
agm005772012
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.12
ų
Cell a
5.6264
Å
Cell b
5.6264
Å
Cell c
7.7441
Å
α angle
69.80
°
β angle
69.80
°
γ angle
66.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcHPd4
Ac
2.00 · 16.7%
H
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.5162
eV/atom
Corrected total energy
-62.4332
eV
Raw total energy
-62.4332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0833
eV
DOS at Fermi level
3.3655
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1476_spg12

Decomposition

AcPd5 AcH7Pd5 Ac4Pd13

Computed at

2023-07-10 03:41:28.141899

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: agm005772012).

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 agm005772012
data_agm005772012
_cell_length_a     5.62644
_cell_length_b     5.62644
_cell_length_c     7.74409
_cell_angle_alpha  69.79538
_cell_angle_beta   69.79539
_cell_angle_gamma  66.02417
_cell_volume       204.11945
_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 0.79719 0.79719 0.79649 1.00000
  Ac2 Ac 0.20281 0.20281 0.20351 1.00000
  H1 H 0.53500 0.53500 0.24873 1.00000
  H2 H 0.46500 0.46500 0.75127 1.00000
  Pd1 Pd 0.71942 0.71942 0.26775 1.00000
  Pd2 Pd 0.17774 0.64513 0.38454 1.00000
  Pd3 Pd 0.22337 0.77663 0.00000 1.00000
  Pd4 Pd 0.35487 0.82226 0.61546 1.00000
  Pd5 Pd 0.28058 0.28058 0.73225 1.00000
  Pd6 Pd 0.82226 0.35487 0.61546 1.00000
  Pd7 Pd 0.77663 0.22337 1.00000 1.00000
  Pd8 Pd 0.64513 0.17774 0.38454 1.00000
Get direct link