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Sm2Ga3Cu2

Alexandria ALEX

Alex-ID: agm003310345 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Ga3Cu2
Alex-ID
agm003310345
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
135.23
ų
Cell a
4.3119
Å
Cell b
5.6149
Å
Cell c
6.5742
Å
α angle
111.19
°
β angle
90.00
°
γ angle
112.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Ga3Cu2
Sm
2.00 · 28.6%
Ga
3.00 · 42.9%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0711
eV/atom
Formation energy
-0.4275
eV/atom
Corrected total energy
-29.8472
eV
Raw total energy
-29.8472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

SmGaCu SmGaCu4 SmGa2

Computed at

2022-01-23 07:50:32.729366

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: agm003310345).

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 agm003310345
data_agm003310345
_cell_length_a     4.31189
_cell_length_b     5.61488
_cell_length_c     6.57423
_cell_angle_alpha  111.19257
_cell_angle_beta   90.00000
_cell_angle_gamma  112.57981
_cell_volume       135.23415
_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 0.84713 0.69426 0.22400 1.00000
  Sm2 Sm 0.15287 0.30574 0.77600 1.00000
  Ga1 Ga 0.50000 0.00000 0.00000 1.00000
  Ga2 Ga 0.60298 0.20596 0.43076 1.00000
  Ga3 Ga 0.39702 0.79404 0.56924 1.00000
  Cu1 Cu 0.85454 0.70908 0.74486 1.00000
  Cu2 Cu 0.14546 0.29092 0.25514 1.00000
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