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Sm5In2Ge

Alexandria ALEX

Alex-ID: agm005997716 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Sm5In2Ge
Alex-ID
agm005997716
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
464.67
ų
Cell a
5.1347
Å
Cell b
6.9381
Å
Cell c
13.0436
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5In2Ge
Sm
10.00 · 62.5%
In
4.00 · 25.0%
Ge
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
-0.4668
eV/atom
Corrected total energy
-75.0179
eV
Raw total energy
-75.0179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Sm11(In3Ge2)2 Sm5Ge3 Sm2In

Computed at

2023-08-25 12:18:23

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: agm005997716).

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 agm005997716
data_agm005997716
_cell_length_a     5.13468
_cell_length_b     6.93805
_cell_length_c     13.04362
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       464.67459
_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 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.86969 0.21866 1.00000
  Sm4 Sm 0.00000 0.13031 0.78134 1.00000
  Sm5 Sm 0.00000 0.63031 0.71866 1.00000
  Sm6 Sm 0.00000 0.36969 0.28134 1.00000
  Sm7 Sm 0.50000 0.67102 0.41155 1.00000
  Sm8 Sm 0.50000 0.32898 0.58845 1.00000
  Sm9 Sm 0.50000 0.82898 0.91155 1.00000
  Sm10 Sm 0.50000 0.17102 0.08845 1.00000
  In1 In 0.50000 0.61420 0.15688 1.00000
  In2 In 0.50000 0.38580 0.84312 1.00000
  In3 In 0.50000 0.88580 0.65688 1.00000
  In4 In 0.50000 0.11420 0.34312 1.00000
  Ge1 Ge 0.00000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
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