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Sm2Cd2Ga3

Alexandria ALEX

Alex-ID: agm009227617 · Space group: C2/m (#12)

Basic Information

Formula
Sm2Cd2Ga3
Alex-ID
agm009227617
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.62
ų
Cell a
6.1056
Å
Cell b
6.1056
Å
Cell c
6.8186
Å
α angle
67.74
°
β angle
67.74
°
γ angle
43.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Cd2Ga3
Sm
2.00 · 28.6%
Cd
2.00 · 28.6%
Ga
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1170
eV/atom
Formation energy
-0.4153
eV/atom
Corrected total energy
-23.2889
eV
Raw total energy
-23.2889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_21_spg12

Decomposition

Sm11Cd45 Sm3(Cd2Ga)2 SmGa2

Computed at

2024-06-24 11:58:41.034280

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: agm009227617).

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 agm009227617
data_agm009227617
_cell_length_a     6.10562
_cell_length_b     6.10562
_cell_length_c     6.81862
_cell_angle_alpha  67.74366
_cell_angle_beta   67.74366
_cell_angle_gamma  43.09751
_cell_volume       158.62059
_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 0.14037 0.14037 0.72621 1.00000
  Sm2 Sm 0.85963 0.85963 0.27379 1.00000
  Cd1 Cd 0.16266 0.16266 0.23149 1.00000
  Cd2 Cd 0.83734 0.83734 0.76851 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.41720 0.41720 0.92093 1.00000
  Ga3 Ga 0.58280 0.58280 0.07907 1.00000
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