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Sm12Zn2Ga5

Alexandria ALEX

Alex-ID: agm003370547 · Space group: C2/m (#12)

Basic Information

Formula
Sm12Zn2Ga5
Alex-ID
agm003370547
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
541.13
ų
Cell a
7.5969
Å
Cell b
8.6983
Å
Cell c
9.1043
Å
α angle
89.08
°
β angle
90.00
°
γ angle
115.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Zn2Ga5
Sm
12.00 · 63.2%
Zn
2.00 · 10.5%
Ga
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1900
eV/atom
Formation energy
-0.2047
eV/atom
Corrected total energy
-78.2738
eV
Raw total energy
-78.2738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0178
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

A2B5C12_50_spg12

Decomposition

Sm4Zn3 Sm3Ga2 Sm

Computed at

2022-02-08 15:10:04.365389

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: agm003370547).

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 agm003370547
data_agm003370547
_cell_length_a     7.59693
_cell_length_b     8.69829
_cell_length_c     9.10431
_cell_angle_alpha  89.07773
_cell_angle_beta   90.00000
_cell_angle_gamma  115.89295
_cell_volume       541.13342
_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 0.95094 0.90188 0.17704 1.00000
  Sm2 Sm 0.05104 0.64909 0.87201 1.00000
  Sm3 Sm 0.59805 0.64909 0.87201 1.00000
  Sm4 Sm 0.11342 0.71030 0.44396 1.00000
  Sm5 Sm 0.59688 0.71030 0.44396 1.00000
  Sm6 Sm 0.47103 0.94205 0.69868 1.00000
  Sm7 Sm 0.52897 0.05795 0.30132 1.00000
  Sm8 Sm 0.88658 0.28970 0.55604 1.00000
  Sm9 Sm 0.40312 0.28970 0.55604 1.00000
  Sm10 Sm 0.94896 0.35091 0.12799 1.00000
  Sm11 Sm 0.40195 0.35091 0.12799 1.00000
  Sm12 Sm 0.04906 0.09812 0.82296 1.00000
  Zn1 Zn 0.67385 0.00000 0.00000 1.00000
  Zn2 Zn 0.32615 1.00000 0.00000 1.00000
  Ga1 Ga 0.26550 0.53099 0.67499 1.00000
  Ga2 Ga 0.35259 0.70518 0.13944 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.64741 0.29482 0.86056 1.00000
  Ga5 Ga 0.73450 0.46901 0.32501 1.00000
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