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Sm2MgGa6

Alexandria ALEX

Alex-ID: agm003503166 · Space group: Immm (#71)

Basic Information

Formula
Sm2MgGa6
Alex-ID
agm003503166
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
202.45
ų
Cell a
4.4019
Å
Cell b
6.7561
Å
Cell c
7.9117
Å
α angle
115.28
°
β angle
106.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2MgGa6
Sm
2.00 · 22.2%
Mg
1.00 · 11.1%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.3359
eV/atom
Corrected total energy
-32.2402
eV
Raw total energy
-32.2402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
3.8901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_686_spg71

Decomposition

Mg2Ga SmGa3 SmGa2

Computed at

2022-02-28 14:15:25.589883

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: agm003503166).

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 agm003503166
data_agm003503166
_cell_length_a     4.40188
_cell_length_b     6.75612
_cell_length_c     7.91172
_cell_angle_alpha  115.27539
_cell_angle_beta   106.15203
_cell_angle_gamma  90.00000
_cell_volume       202.44764
_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 0.87823 0.87823 0.75646 1.00000
  Sm2 Sm 0.12177 0.12177 0.24354 1.00000
  Mg1 Mg 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.68802 0.88382 0.37603 1.00000
  Ga2 Ga 0.31198 0.11618 0.62397 1.00000
  Ga3 Ga 0.31198 0.50779 0.62397 1.00000
  Ga4 Ga 0.50000 0.21310 1.00000 1.00000
  Ga5 Ga 0.50000 0.78690 0.00000 1.00000
  Ga6 Ga 0.68802 0.49221 0.37603 1.00000
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