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SmGe2

Alexandria ALEX

Alex-ID: agm002214280 · Space group: R-3m (#166)

Basic Information

Formula
SmGe2
Alex-ID
agm002214280
Elements
2
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
141.65
ų
Cell a
4.1934
Å
Cell b
4.1934
Å
Cell c
9.5634
Å
α angle
77.11
°
β angle
77.11
°
γ angle
60.68
°

Composition

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

Energy & Stability

Energy above hull
0.1108
eV/atom
Formation energy
-0.5520
eV/atom
Corrected total energy
-31.2282
eV
Raw total energy
-31.2282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0754
eV
DOS at Fermi level
1.7502
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_143_spg166

Decomposition

Sm3Ge5 Ge

Computed at

2023-03-25 18:56:36.556961

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: agm002214280).

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 agm002214280
data_agm002214280
_cell_length_a     4.19341
_cell_length_b     4.19341
_cell_length_c     9.56342
_cell_angle_alpha  77.11294
_cell_angle_beta   77.11294
_cell_angle_gamma  60.67934
_cell_volume       141.64549
_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
  Ge1 Ge 0.18795 0.18795 0.43886 1.00000
  Ge2 Ge 0.81205 0.81205 0.56114 1.00000
  Ge3 Ge 0.33935 0.33935 0.97882 1.00000
  Ge4 Ge 0.66065 0.66065 0.02118 1.00000
  Sm1 Sm 0.07280 0.07280 0.78019 1.00000
  Sm2 Sm 0.92720 0.92720 0.21981 1.00000
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