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Ac(HPd)3

Alexandria ALEX

Alex-ID: agm005962382 · Space group: Pm-3n (#223)

Alexandria Database API

Basic Information

Formula
Ac(HPd)3
Alex-ID
agm005962382
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
184.99
ų
Cell a
5.6979
Å
Cell b
5.6979
Å
Cell c
5.6979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(HPd)3
Ac
2.00 · 14.3%
H
6.00 · 42.9%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.4971
eV/atom
Corrected total energy
-65.7723
eV
Raw total energy
-65.7723
eV

Electronic Structure

Indirect band gap
0.2128
eV
Direct band gap
0.9521
eV
DOS at Fermi level
0.3417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

AcH4Pd AcH7Pd5 Ac4Pd13

Computed at

2023-07-09 23:37:06.123040

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: agm005962382).

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 agm005962382
data_agm005962382
_cell_length_a     5.69788
_cell_length_b     5.69788
_cell_length_c     5.69788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.98680
_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 0.50000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.50000 0.75000 1.00000
  H2 H 0.50000 0.25000 0.00000 1.00000
  H3 H 0.75000 0.00000 0.50000 1.00000
  H4 H 0.00000 0.50000 0.25000 1.00000
  H5 H 0.50000 0.75000 0.00000 1.00000
  H6 H 0.25000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.75000 1.00000
  Pd2 Pd 0.00000 0.25000 0.50000 1.00000
  Pd3 Pd 0.75000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.00000 0.25000 1.00000
  Pd5 Pd 0.00000 0.75000 0.50000 1.00000
  Pd6 Pd 0.25000 0.50000 0.00000 1.00000
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