Navigation

HEAS Data Platform · Materials Science Database

SmCu(H2Pd)2

Alexandria ALEX

Alex-ID: agm007129083 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
SmCu(H2Pd)2
Alex-ID
agm007129083
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
90.03
ų
Cell a
4.9640
Å
Cell b
4.7436
Å
Cell c
5.1246
Å
α angle
112.59
°
β angle
61.50
°
γ angle
120.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCu(H2Pd)2
Sm
1.00 · 12.5%
Cu
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.3624
eV/atom
Corrected total energy
-35.1271
eV
Raw total energy
-35.1271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1965
eV
DOS at Fermi level
1.2222
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_498_spg23

Decomposition

SmH4Pd3 SmH4Pd Cu

Computed at

2024-03-05 11:33:29.068760

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: agm007129083).

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 agm007129083
data_agm007129083
_cell_length_a     4.96396
_cell_length_b     4.74364
_cell_length_c     5.12459
_cell_angle_alpha  112.59339
_cell_angle_beta   61.50246
_cell_angle_gamma  120.14336
_cell_volume       90.03322
_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
  Sm1 Sm 0.30058 0.83077 0.60421 1.00000
  Cu1 Cu 0.82283 0.24357 0.95048 1.00000
  H1 H 0.24054 0.37056 0.75829 1.00000
  H2 H 0.42246 0.97143 0.13282 1.00000
  H3 H 0.82564 0.65336 0.07693 1.00000
  H4 H 0.81243 0.88458 0.62778 1.00000
  Pd1 Pd 0.52533 0.58634 0.94024 1.00000
  Pd2 Pd 0.05018 0.07233 0.29630 1.00000
Get direct link