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SmGa2Ge

Alexandria ALEX

Alex-ID: agm005802537 · Space group: Cmcm (#63)

Basic Information

Formula
SmGa2Ge
Alex-ID
agm005802537
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
169.50
ų
Cell a
4.0629
Å
Cell b
5.8506
Å
Cell c
7.6039
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGa2Ge
Sm
2.00 · 25.0%
Ga
4.00 · 50.0%
Ge
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1306
eV/atom
Formation energy
-0.4116
eV/atom
Corrected total energy
-34.0915
eV
Raw total energy
-34.0915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_30_spg63

Decomposition

Sm3Ge5 SmGa3 Ge

Computed at

2023-07-12 02:11:18.042659

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: agm005802537).

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 agm005802537
data_agm005802537
_cell_length_a     4.06286
_cell_length_b     5.85057
_cell_length_c     7.60388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.31732
_cell_volume       169.49939
_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 0.91767 0.83533 0.25000 1.00000
  Sm2 Sm 0.08233 0.16467 0.75000 1.00000
  Ga1 Ga 0.38772 0.77544 0.93407 1.00000
  Ga2 Ga 0.61228 0.22456 0.06593 1.00000
  Ga3 Ga 0.61228 0.22456 0.43407 1.00000
  Ga4 Ga 0.38772 0.77544 0.56593 1.00000
  Ge1 Ge 0.20930 0.41860 0.25000 1.00000
  Ge2 Ge 0.79070 0.58140 0.75000 1.00000
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