Navigation

HEAS Data Platform · Materials Science Database

Ac(H3Pd4)2

Alexandria ALEX

Alex-ID: agm072148710 · Space group: C2/m (#12)

Basic Information

Formula
Ac(H3Pd4)2
Alex-ID
agm072148710
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.15
ų
Cell a
5.3429
Å
Cell b
5.4290
Å
Cell c
7.3701
Å
α angle
77.74
°
β angle
83.99
°
γ angle
59.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(H3Pd4)2
Ac
1.00 · 6.7%
H
6.00 · 40.0%
Pd
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2765
eV/atom
Corrected total energy
-69.2369
eV
Raw total energy
-69.2369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3573
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

HPd AcPd5 AcH7Pd5

Computed at

2024-10-06 09:41:44.943189

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: agm072148710).

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 agm072148710
data_agm072148710
_cell_length_a     5.34292
_cell_length_b     5.42900
_cell_length_c     7.37005
_cell_angle_alpha  77.73511
_cell_angle_beta   83.98699
_cell_angle_gamma  59.58247
_cell_volume       180.14715
_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 0.00000 0.50000 0.50000 1.00000
  H1 H 0.48004 0.26088 0.28703 1.00000
  H2 H 0.51694 0.74603 0.28704 1.00000
  H3 H 0.00190 0.93718 0.19044 1.00000
  H4 H 0.51996 0.73912 0.71297 1.00000
  H5 H 0.48306 0.25397 0.71296 1.00000
  H6 H 0.99810 0.06282 0.80956 1.00000
  Pd1 Pd 0.31800 0.84143 0.50015 1.00000
  Pd2 Pd 0.68200 0.15857 0.49985 1.00000
  Pd3 Pd 0.35598 0.62313 0.15839 1.00000
  Pd4 Pd 0.00117 0.27147 0.14999 1.00000
  Pd5 Pd 0.64664 0.97881 0.15771 1.00000
  Pd6 Pd 0.64402 0.37687 0.84161 1.00000
  Pd7 Pd 0.99883 0.72853 0.85001 1.00000
  Pd8 Pd 0.35336 0.02119 0.84229 1.00000
Get direct link