Navigation

HEAS Data Platform · Materials Science Database

YIn(H4Pd)2

Alexandria ALEX

Alex-ID: agm007403293 · Space group: C2/m (#12)

Basic Information

Formula
YIn(H4Pd)2
Alex-ID
agm007403293
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.53
ų
Cell a
4.7928
Å
Cell b
4.7928
Å
Cell c
7.1938
Å
α angle
66.12
°
β angle
113.88
°
γ angle
122.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YIn(H4Pd)2
Y
1.00 · 8.3%
In
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2290
eV/atom
Formation energy
-0.1439
eV/atom
Corrected total energy
-47.2625
eV
Raw total energy
-47.2625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1205
eV
DOS at Fermi level
1.1107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_45_spg166

Decomposition

InHPd3 InPd YH3 H2

Computed at

2025-05-27 08:55:33

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: agm007403293).

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 agm007403293
data_agm007403293
_cell_length_a     4.79281
_cell_length_b     4.79281
_cell_length_c     7.19384
_cell_angle_alpha  66.11751
_cell_angle_beta   113.88249
_cell_angle_gamma  122.57432
_cell_volume       123.53004
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  H1 H 0.33841 0.66159 0.01543 1.00000
  H2 H 0.25588 0.74412 0.29492 1.00000
  H3 H 0.66159 0.33841 0.98457 1.00000
  H4 H 0.37357 0.15514 0.30056 1.00000
  H5 H 0.62643 0.84486 0.69944 1.00000
  H6 H 0.84486 0.62643 0.30056 1.00000
  H7 H 0.15514 0.37357 0.69944 1.00000
  H8 H 0.74412 0.25588 0.70508 1.00000
  Pd1 Pd 0.44534 0.55466 0.27570 1.00000
  Pd2 Pd 0.55466 0.44534 0.72430 1.00000
Get direct link