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Sm8In

Alexandria ALEX

Alex-ID: agm003300293 · Space group: I4/mmm (#139)

Basic Information

Formula
Sm8In
Alex-ID
agm003300293
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
291.14
ų
Cell a
4.9929
Å
Cell b
8.0339
Å
Cell c
8.0339
Å
α angle
84.46
°
β angle
71.90
°
γ angle
71.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8In
Sm
8.00 · 88.9%
In
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.0640
eV/atom
Corrected total energy
-41.1335
eV
Raw total energy
-41.1335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2528
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

Sm3In Sm

Computed at

2022-01-17 15:01:55.425222

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: agm003300293).

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 agm003300293
data_agm003300293
_cell_length_a     4.99295
_cell_length_b     8.03387
_cell_length_c     8.03387
_cell_angle_alpha  84.45880
_cell_angle_beta   71.89596
_cell_angle_gamma  71.89596
_cell_volume       291.14230
_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 0.33923 0.00000 0.32155 1.00000
  Sm2 Sm 0.66077 0.00000 0.67845 1.00000
  Sm3 Sm 0.66638 0.33362 0.33362 1.00000
  Sm4 Sm 0.33923 0.32155 0.00000 1.00000
  Sm5 Sm 1.00000 0.33362 0.66638 1.00000
  Sm6 Sm 0.66077 0.67845 0.00000 1.00000
  Sm7 Sm 0.33362 0.66638 0.66638 1.00000
  Sm8 Sm 0.00000 0.66638 0.33362 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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