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Sm4In

Alexandria ALEX

Alex-ID: agm005544584 · Space group: Imma (#74)

Basic Information

Formula
Sm4In
Alex-ID
agm005544584
Elements
2
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
305.08
ų
Cell a
5.3305
Å
Cell b
6.8890
Å
Cell c
9.3798
Å
α angle
111.54
°
β angle
106.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4In
Sm
8.00 · 80.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0857
eV/atom
Formation energy
-0.1222
eV/atom
Corrected total energy
-44.5498
eV
Raw total energy
-44.5498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
12.8331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_112_spg74

Decomposition

Sm3In Sm

Computed at

2023-05-29 00:11:01.025521

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: agm005544584).

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 agm005544584
data_agm005544584
_cell_length_a     5.33053
_cell_length_b     6.88900
_cell_length_c     9.37982
_cell_angle_alpha  111.53955
_cell_angle_beta   106.50798
_cell_angle_gamma  90.00000
_cell_volume       305.07587
_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 0.10240 0.35240 0.20479 1.00000
  Sm2 Sm 0.89760 0.64760 0.79521 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.50000 0.00000 1.00000
  Sm5 Sm 0.69882 0.18837 0.39763 1.00000
  Sm6 Sm 0.30118 0.81163 0.60237 1.00000
  Sm7 Sm 0.30118 0.29074 0.60237 1.00000
  Sm8 Sm 0.69882 0.70926 0.39763 1.00000
  In1 In 0.88964 0.13964 0.77929 1.00000
  In2 In 0.11036 0.86036 0.22071 1.00000
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