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Sm3(ZnGa)4

Alexandria ALEX

Alex-ID: agm003380809 · Space group: Immm (#71)

Basic Information

Formula
Sm3(ZnGa)4
Alex-ID
agm003380809
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
225.31
ų
Cell a
3.9912
Å
Cell b
4.3476
Å
Cell c
13.3155
Å
α angle
80.61
°
β angle
81.38
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3(ZnGa)4
Sm
3.00 · 27.3%
Zn
4.00 · 36.4%
Ga
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-0.5021
eV/atom
Corrected total energy
-36.9235
eV
Raw total energy
-36.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Sm3(ZnGa)4

Computed at

2022-02-09 08:02:10.993639

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: agm003380809).

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 agm003380809
data_agm003380809
_cell_length_a     3.99122
_cell_length_b     4.34756
_cell_length_c     13.31547
_cell_angle_alpha  80.60926
_cell_angle_beta   81.38375
_cell_angle_gamma  90.02918
_cell_volume       225.30792
_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 0.14866 0.64799 0.70351 1.00000
  Sm2 Sm 0.85136 0.35203 0.29650 1.00000
  Sm3 Sm 0.00002 0.00002 0.99999 1.00000
  Zn1 Zn 0.59403 0.09553 0.80932 1.00000
  Zn2 Zn 0.25239 0.25240 0.49440 1.00000
  Zn3 Zn 0.74764 0.74763 0.50559 1.00000
  Zn4 Zn 0.40600 0.90450 0.19067 1.00000
  Ga1 Ga 0.54587 0.54905 0.90176 1.00000
  Ga2 Ga 0.45416 0.45097 0.09826 1.00000
  Ga3 Ga 0.31002 0.80879 0.38187 1.00000
  Ga4 Ga 0.69001 0.19124 0.61813 1.00000
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