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SmGe2

Alexandria ALEX

Alex-ID: agm003200230 · Space group: I4_1/amd (#141)

Basic Information

Formula
SmGe2
Alex-ID
agm003200230
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
136.61
ų
Cell a
8.7291
Å
Cell b
8.7291
Å
Cell c
8.7291
Å
α angle
153.03
°
β angle
153.03
°
γ angle
38.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmGe2
Sm
2.00 · 33.3%
Ge
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.5834
eV/atom
Corrected total energy
-31.4166
eV
Raw total energy
-31.4166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
2.1849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Sm3Ge5 Ge

Computed at

2021-12-03 01:22:46.724510

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: agm003200230).

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 agm003200230
data_agm003200230
_cell_length_a     8.72910
_cell_length_b     8.72910
_cell_length_c     8.72910
_cell_angle_alpha  153.02663
_cell_angle_beta   153.02663
_cell_angle_gamma  38.51595
_cell_volume       136.61219
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.32893 0.82893 0.50000 1.00000
  Ge2 Ge 0.57893 0.57893 0.00000 1.00000
  Ge3 Ge 0.17107 0.67107 0.50000 1.00000
  Ge4 Ge 0.42107 0.42107 0.00000 1.00000
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