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Sm3Mg3Ge2

Alexandria ALEX

Alex-ID: agm009791104 · Space group: Cmcm (#63)

Basic Information

Formula
Sm3Mg3Ge2
Alex-ID
agm009791104
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
398.88
ų
Cell a
6.0235
Å
Cell b
6.0235
Å
Cell c
16.2049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg3Ge2
Sm
6.00 · 37.5%
Mg
6.00 · 37.5%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0954
eV/atom
Formation energy
-0.4347
eV/atom
Corrected total energy
-63.3327
eV
Raw total energy
-63.3327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
11.5121
Total magnetisation
1.5516
μB

Additional Information

Prototype ID

A2B3C3_119_spg63

Decomposition

Sm4Ge3 Sm2MgGe2 SmMg3

Computed at

2024-03-29 00:09:21

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: agm009791104).

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 agm009791104
data_agm009791104
_cell_length_a     6.02350
_cell_length_b     6.02350
_cell_length_c     16.20487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.27986
_cell_volume       398.87816
_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 0.06128 0.93872 0.89044 1.00000
  Sm2 Sm 0.93872 0.06128 0.39044 1.00000
  Sm3 Sm 0.06128 0.93872 0.60956 1.00000
  Sm4 Sm 0.93872 0.06128 0.10956 1.00000
  Sm5 Sm 0.33777 0.66223 0.75000 1.00000
  Sm6 Sm 0.66223 0.33777 0.25000 1.00000
  Mg1 Mg 0.35584 0.64416 0.96572 1.00000
  Mg2 Mg 0.64416 0.35584 0.46572 1.00000
  Mg3 Mg 0.35584 0.64416 0.53428 1.00000
  Mg4 Mg 0.64416 0.35584 0.03428 1.00000
  Mg5 Mg 0.61939 0.38061 0.75000 1.00000
  Mg6 Mg 0.38061 0.61939 0.25000 1.00000
  Ge1 Ge 0.22427 0.77573 0.38175 1.00000
  Ge2 Ge 0.77573 0.22427 0.88175 1.00000
  Ge3 Ge 0.22427 0.77573 0.11825 1.00000
  Ge4 Ge 0.77573 0.22427 0.61825 1.00000
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