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Sm6InHPd2

Alexandria ALEX

Alex-ID: agm007698076 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sm6InHPd2
Alex-ID
agm007698076
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.18
ų
Cell a
6.1305
Å
Cell b
6.1305
Å
Cell c
7.5421
Å
α angle
82.44
°
β angle
82.44
°
γ angle
67.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm6InHPd2
Sm
6.00 · 60.0%
In
1.00 · 10.0%
H
1.00 · 10.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1635
eV/atom
Formation energy
-0.3962
eV/atom
Corrected total energy
-48.6979
eV
Raw total energy
-48.6979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
10.5257
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

SmH2 Sm3Pd SmPd Sm4InPd

Computed at

2024-07-10 00:28:35.080505

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: agm007698076).

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 agm007698076
data_agm007698076
_cell_length_a     6.13048
_cell_length_b     6.13048
_cell_length_c     7.54206
_cell_angle_alpha  82.44446
_cell_angle_beta   82.44446
_cell_angle_gamma  67.28371
_cell_volume       258.18222
_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 0.83006 0.83006 0.43770 1.00000
  Sm2 Sm 0.14017 0.64726 0.85246 1.00000
  Sm3 Sm 0.35274 0.85983 0.14754 1.00000
  Sm4 Sm 0.64726 0.14017 0.85246 1.00000
  Sm5 Sm 0.85983 0.35274 0.14754 1.00000
  Sm6 Sm 0.16994 0.16994 0.56230 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.34061 0.34061 0.20275 1.00000
  Pd2 Pd 0.65939 0.65939 0.79725 1.00000
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