Navigation

HEAS Data Platform · Materials Science Database

LaAg(H4Pd)2

Alexandria ALEX

Alex-ID: agm007408022 · Space group: C2/m (#12)

Basic Information

Formula
LaAg(H4Pd)2
Alex-ID
agm007408022
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.26
ų
Cell a
4.6935
Å
Cell b
4.6935
Å
Cell c
7.4251
Å
α angle
64.26
°
β angle
64.26
°
γ angle
66.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAg(H4Pd)2
La
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1418
eV/atom
Formation energy
-0.1956
eV/atom
Corrected total energy
-46.4289
eV
Raw total energy
-46.4289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
1.1733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_204_spg12

Decomposition

La(H3Pd)2 H2 Ag

Computed at

2024-03-05 23:06:32.339767

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: agm007408022).

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 agm007408022
data_agm007408022
_cell_length_a     4.69349
_cell_length_b     4.69349
_cell_length_c     7.42515
_cell_angle_alpha  64.25956
_cell_angle_beta   64.25956
_cell_angle_gamma  66.59621
_cell_volume       128.25582
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  H1 H 0.10539 0.10539 0.38318 1.00000
  H2 H 0.39234 0.39234 0.91325 1.00000
  H3 H 0.89461 0.89461 0.61682 1.00000
  H4 H 0.66311 0.02470 0.26741 1.00000
  H5 H 0.33689 0.97530 0.73259 1.00000
  H6 H 0.02470 0.66311 0.26741 1.00000
  H7 H 0.97530 0.33689 0.73259 1.00000
  H8 H 0.60766 0.60766 0.08675 1.00000
  Pd1 Pd 0.34956 0.34956 0.21922 1.00000
  Pd2 Pd 0.65044 0.65044 0.78078 1.00000
Get direct link