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Sm2SnGe2

Alexandria ALEX

Alex-ID: agm013095159 · Space group: Immm (#71)

Basic Information

Formula
Sm2SnGe2
Alex-ID
agm013095159
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
122.41
ų
Cell a
5.8480
Å
Cell b
5.8480
Å
Cell c
5.8480
Å
α angle
136.46
°
β angle
112.88
°
γ angle
83.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2SnGe2
Sm
2.00 · 40.0%
Sn
1.00 · 20.0%
Ge
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7573
eV/atom
Corrected total energy
-26.4711
eV
Raw total energy
-26.4711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
1.5061
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Sm2SnGe2

Computed at

2024-11-14 17:25:06.564697

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: agm013095159).

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 agm013095159
data_agm013095159
_cell_length_a     5.84804
_cell_length_b     5.84804
_cell_length_c     5.84804
_cell_angle_alpha  136.45585
_cell_angle_beta   112.87801
_cell_angle_gamma  83.47630
_cell_volume       122.40675
_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 0.28222 0.28222 0.00000 1.00000
  Sm2 Sm 0.71778 0.71778 0.00000 1.00000
  Sn1 Sn 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.30285 0.00000 0.30285 1.00000
  Ge2 Ge 0.69715 0.00000 0.69715 1.00000
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