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Sm8(GaSn3)3

Alexandria ALEX

Alex-ID: agm008202004 · Space group: C2/m (#12)

Basic Information

Formula
Sm8(GaSn3)3
Alex-ID
agm008202004
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.97
ų
Cell a
6.1538
Å
Cell b
6.1538
Å
Cell c
23.0100
Å
α angle
75.60
°
β angle
75.60
°
γ angle
40.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm8(GaSn3)3
Sm
8.00 · 40.0%
Ga
3.00 · 15.0%
Sn
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.6234
eV/atom
Corrected total energy
-95.3696
eV
Raw total energy
-95.3696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8C9_3_spg12

Decomposition

SmSn2 Sm3Ga2Sn3 SmSn

Computed at

2024-03-04 21:48:12.120212

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: agm008202004).

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 agm008202004
data_agm008202004
_cell_length_a     6.15378
_cell_length_b     6.15378
_cell_length_c     23.01003
_cell_angle_alpha  75.60461
_cell_angle_beta   75.60461
_cell_angle_gamma  40.61745
_cell_volume       546.97055
_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 0.13164 0.13164 0.32086 1.00000
  Sm2 Sm 0.62995 0.62995 0.06977 1.00000
  Sm3 Sm 0.14715 0.14715 0.81691 1.00000
  Sm4 Sm 0.63812 0.63812 0.56939 1.00000
  Sm5 Sm 0.36188 0.36188 0.43061 1.00000
  Sm6 Sm 0.85285 0.85285 0.18309 1.00000
  Sm7 Sm 0.37005 0.37005 0.93023 1.00000
  Sm8 Sm 0.86836 0.86836 0.67914 1.00000
  Ga1 Ga 0.50907 0.50907 0.74558 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.49093 0.49093 0.25442 1.00000
  Sn1 Sn 0.84908 0.84908 0.32345 1.00000
  Sn2 Sn 0.34061 0.34061 0.07716 1.00000
  Sn3 Sn 0.86942 0.86942 0.81839 1.00000
  Sn4 Sn 0.35817 0.35817 0.57046 1.00000
  Sn5 Sn 0.64183 0.64183 0.42954 1.00000
  Sn6 Sn 0.13058 0.13058 0.18161 1.00000
  Sn7 Sn 0.65939 0.65939 0.92284 1.00000
  Sn8 Sn 0.15092 0.15092 0.67655 1.00000
  Sn9 Sn 0.00000 0.00000 0.00000 1.00000
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