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Sm4InGe

Alexandria ALEX

Alex-ID: agm005864751 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm4InGe
Alex-ID
agm005864751
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
349.64
ų
Cell a
5.9044
Å
Cell b
6.8511
Å
Cell c
9.7606
Å
α angle
90.00
°
β angle
117.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm4InGe
Sm
8.00 · 66.7%
In
2.00 · 16.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.4531
eV/atom
Corrected total energy
-57.9993
eV
Raw total energy
-57.9993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5818
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC4_1227_spg11

Decomposition

Sm3In Sm5Ge3 Sm2In

Computed at

2023-07-28 11:19:10.467219

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: agm005864751).

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 agm005864751
data_agm005864751
_cell_length_a     5.90436
_cell_length_b     6.85112
_cell_length_c     9.76057
_cell_angle_alpha  90.00000
_cell_angle_beta   117.68019
_cell_angle_gamma  90.00000
_cell_volume       349.64276
_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 0.60351 0.25000 0.45075 1.00000
  Sm2 Sm 0.39649 0.75000 0.54925 1.00000
  Sm3 Sm 0.68958 0.25000 0.86259 1.00000
  Sm4 Sm 0.31042 0.75000 0.13741 1.00000
  Sm5 Sm 0.89751 0.01140 0.24235 1.00000
  Sm6 Sm 0.10249 0.51140 0.75765 1.00000
  Sm7 Sm 0.89751 0.48860 0.24235 1.00000
  Sm8 Sm 0.10249 0.98860 0.75765 1.00000
  In1 In 0.31370 0.25000 0.08211 1.00000
  In2 In 0.68630 0.75000 0.91789 1.00000
  Ge1 Ge 0.19637 0.25000 0.54053 1.00000
  Ge2 Ge 0.80363 0.75000 0.45947 1.00000
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