Navigation

HEAS Data Platform · Materials Science Database

LaInH6Pd

Alexandria ALEX

Alex-ID: agm006965299 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
LaInH6Pd
Alex-ID
agm006965299
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
98.61
ų
Cell a
4.1346
Å
Cell b
5.0443
Å
Cell c
5.0464
Å
α angle
69.54
°
β angle
90.11
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaInH6Pd
La
1.00 · 11.1%
In
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-0.2078
eV/atom
Corrected total energy
-34.1985
eV
Raw total energy
-34.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
2.5550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_648_spg1

Decomposition

In3Pd2 LaH4Pd LaH3 H2

Computed at

2024-01-28 04:32:11.399149

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: agm006965299).

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 agm006965299
data_agm006965299
_cell_length_a     4.13464
_cell_length_b     5.04429
_cell_length_c     5.04635
_cell_angle_alpha  69.53808
_cell_angle_beta   90.11441
_cell_angle_gamma  90.07297
_cell_volume       98.60767
_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 0.18442 0.02420 0.02441 1.00000
  In1 In 0.72793 0.34770 0.34739 1.00000
  H1 H 0.21565 0.53620 0.97420 1.00000
  H2 H 0.66971 0.31679 0.78940 1.00000
  H3 H 0.66983 0.78949 0.31721 1.00000
  H4 H 0.67127 0.84517 0.84564 1.00000
  H5 H 0.21537 0.97399 0.53642 1.00000
  H6 H 0.20006 0.50343 0.50257 1.00000
  Pd1 Pd 0.44567 0.66284 0.66299 1.00000
Get direct link