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Sm3InGe

Alexandria ALEX

Alex-ID: agm005809222 · Space group: Fmmm (#69)

Basic Information

Formula
Sm3InGe
Alex-ID
agm005809222
Elements
3
Sites
10
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
280.18
ų
Cell a
5.9650
Å
Cell b
5.9650
Å
Cell c
9.0127
Å
α angle
103.01
°
β angle
103.01
°
γ angle
108.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3InGe
Sm
6.00 · 60.0%
In
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.5086
eV/atom
Corrected total energy
-48.2010
eV
Raw total energy
-48.2010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
9.5465
Total magnetisation
-0.0082
μB

Additional Information

Prototype ID

ABC3_7305_spg69

Decomposition

Sm11(In3Ge2)2 Sm5Ge3 Sm2In

Computed at

2023-07-04 00:37:02.347310

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: agm005809222).

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 agm005809222
data_agm005809222
_cell_length_a     5.96496
_cell_length_b     5.96496
_cell_length_c     9.01275
_cell_angle_alpha  103.00839
_cell_angle_beta   103.00839
_cell_angle_gamma  108.70253
_cell_volume       280.17863
_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 0.19045 0.69045 0.88118 1.00000
  Sm2 Sm 0.80955 0.30955 0.11882 1.00000
  Sm3 Sm 0.20532 0.08524 0.29175 1.00000
  Sm4 Sm 0.41476 0.29468 0.70825 1.00000
  Sm5 Sm 0.79468 0.91476 0.70825 1.00000
  Sm6 Sm 0.58524 0.70532 0.29175 1.00000
  In1 In 0.79758 0.29758 0.49999 1.00000
  In2 In 0.20242 0.70242 0.50001 1.00000
  Ge1 Ge 0.75010 0.74990 0.00000 1.00000
  Ge2 Ge 0.24990 0.25010 0.00000 1.00000
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