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Sm2HPd3

Alexandria ALEX

Alex-ID: agm071969947 · Space group: Imm2 (#44)

Basic Information

Formula
Sm2HPd3
Alex-ID
agm071969947
Elements
3
Sites
6
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
112.12
ų
Cell a
4.0509
Å
Cell b
5.6733
Å
Cell c
5.6704
Å
α angle
91.18
°
β angle
110.88
°
γ angle
110.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2HPd3
Sm
2.00 · 33.3%
H
1.00 · 16.7%
Pd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.7346
eV/atom
Corrected total energy
-32.6729
eV
Raw total energy
-32.6729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_554_spg1

Decomposition

Sm10Pd21 Sm3Pd5 SmH2

Computed at

2025-04-13 19:17:16

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: agm071969947).

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 agm071969947
data_agm071969947
_cell_length_a     4.05089
_cell_length_b     5.67325
_cell_length_c     5.67044
_cell_angle_alpha  91.17852
_cell_angle_beta   110.88347
_cell_angle_gamma  110.88435
_cell_volume       112.11752
_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 0.04969 0.24229 0.52602 1.00000
  Sm2 Sm 0.04970 0.69270 0.07559 1.00000
  H1 H 0.79585 0.20762 0.04098 1.00000
  Pd1 Pd 0.52773 0.94566 0.77898 1.00000
  Pd2 Pd 0.74101 0.65814 0.49146 1.00000
  Pd3 Pd 0.33602 0.25357 0.08696 1.00000
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