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SmInHPd

Alexandria ALEX

Alex-ID: agm073030737 · Space group: P-62m (#189)

Basic Information

Formula
SmInHPd
Alex-ID
agm073030737
Elements
4
Sites
12
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
215.29
ų
Cell a
7.4643
Å
Cell b
7.4643
Å
Cell c
4.4619
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmInHPd
Sm
3.00 · 25.0%
In
3.00 · 25.0%
H
3.00 · 25.0%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1748
eV/atom
Formation energy
-0.5291
eV/atom
Corrected total energy
-54.1263
eV
Raw total energy
-54.1263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_1821_spg189

Decomposition

Sm2In5Pd3 Sm4H9 SmH3 SmInPd2

Computed at

2024-10-29 02:32:27

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: agm073030737).

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 agm073030737
data_agm073030737
_cell_length_a     7.46429
_cell_length_b     7.46429
_cell_length_c     4.46186
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       215.28951
_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 0.00000 0.58223 0.50000 1.00000
  Sm2 Sm 0.58223 0.00000 0.50000 1.00000
  Sm3 Sm 0.41777 0.41777 0.50000 1.00000
  In1 In 0.00000 0.25814 0.00000 1.00000
  In2 In 0.25814 0.00000 0.00000 1.00000
  In3 In 0.74186 0.74186 0.00000 1.00000
  H1 H 0.00000 0.23904 0.50000 1.00000
  H2 H 0.23904 0.00000 0.50000 1.00000
  H3 H 0.76096 0.76096 0.50000 1.00000
  Pd1 Pd 0.33333 0.66667 0.00000 1.00000
  Pd2 Pd 0.66667 0.33333 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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