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Sm2GaGePb

Alexandria ALEX

Alex-ID: agm005000657 · Space group: P2_1/m (#11)

Basic Information

Formula
Sm2GaGePb
Alex-ID
agm005000657
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
255.27
ų
Cell a
4.4243
Å
Cell b
6.5325
Å
Cell c
8.8332
Å
α angle
90.87
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2GaGePb
Sm
4.00 · 40.0%
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%
Pb
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0918
eV/atom
Formation energy
-0.5885
eV/atom
Corrected total energy
-47.4889
eV
Raw total energy
-47.4889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
6.4990
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1564_spg11

Decomposition

SmPb2 SmGa2 SmGe

Computed at

2022-07-04 06:50:30.270796

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: agm005000657).

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 agm005000657
data_agm005000657
_cell_length_a     4.42434
_cell_length_b     6.53246
_cell_length_c     8.83320
_cell_angle_alpha  90.86862
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       255.26624
_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 0.75000 0.76223 0.53434 1.00000
  Sm2 Sm 0.75000 0.75173 0.96801 1.00000
  Sm3 Sm 0.25000 0.23777 0.46566 1.00000
  Sm4 Sm 0.25000 0.24827 0.03199 1.00000
  Ga1 Ga 0.25000 0.55448 0.74536 1.00000
  Ga2 Ga 0.75000 0.44552 0.25464 1.00000
  Ge1 Ge 0.25000 0.93679 0.75611 1.00000
  Ge2 Ge 0.75000 0.06321 0.24389 1.00000
  Pb1 Pb 0.25000 0.72985 0.25281 1.00000
  Pb2 Pb 0.75000 0.27015 0.74719 1.00000
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