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SmMgGa5Cu2

Alexandria ALEX

Alex-ID: agm005170843 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
SmMgGa5Cu2
Alex-ID
agm005170843
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.61
ų
Cell a
4.4970
Å
Cell b
4.4970
Å
Cell c
9.2770
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMgGa5Cu2
Sm
1.00 · 11.1%
Mg
1.00 · 11.1%
Ga
5.00 · 55.6%
Cu
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3556
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-29.7356
eV
Raw total energy
-29.7356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
3.0888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_28_spg123

Decomposition

SmGa3Cu MgGa2Cu

Computed at

2023-01-16 05:03:06.026267

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: agm005170843).

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 agm005170843
data_agm005170843
_cell_length_a     4.49698
_cell_length_b     4.49698
_cell_length_c     9.27705
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.60836
_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 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.00000 0.50000 0.18019 1.00000
  Ga2 Ga 0.50000 0.00000 0.18019 1.00000
  Ga3 Ga 0.00000 0.50000 0.81981 1.00000
  Ga4 Ga 0.50000 0.00000 0.81981 1.00000
  Ga5 Ga 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.50000 0.50000 0.25789 1.00000
  Cu2 Cu 0.50000 0.50000 0.74211 1.00000
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