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SmZnGaAu3

Alexandria ALEX

Alex-ID: agm005045708 · Space group: Cmcm (#63)

Basic Information

Formula
SmZnGaAu3
Alex-ID
agm005045708
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
251.13
ų
Cell a
6.0369
Å
Cell b
6.7716
Å
Cell c
7.0146
Å
α angle
118.86
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmZnGaAu3
Sm
2.00 · 16.7%
Zn
2.00 · 16.7%
Ga
2.00 · 16.7%
Au
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2029
eV/atom
Formation energy
-0.3597
eV/atom
Corrected total energy
-42.0428
eV
Raw total energy
-42.0428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_367_spg63

Decomposition

Sm(GaAu)2 Sm(ZnAu2)2

Computed at

2022-07-07 20:15:58.873240

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: agm005045708).

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 agm005045708
data_agm005045708
_cell_length_a     6.03687
_cell_length_b     6.77161
_cell_length_c     7.01455
_cell_angle_alpha  118.86077
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.13461
_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 0.75000 0.29759 0.59518 1.00000
  Sm2 Sm 0.25000 0.70241 0.40482 1.00000
  Zn1 Zn 0.25000 0.94312 0.88623 1.00000
  Zn2 Zn 0.75000 0.05688 0.11377 1.00000
  Ga1 Ga 0.25000 0.36523 0.73047 1.00000
  Ga2 Ga 0.75000 0.63477 0.26953 1.00000
  Au1 Au 0.25000 0.16198 0.32396 1.00000
  Au2 Au 0.00000 0.28921 1.00000 1.00000
  Au3 Au 0.50000 0.71079 0.00000 1.00000
  Au4 Au 0.50000 0.28921 1.00000 1.00000
  Au5 Au 0.00000 0.71079 0.00000 1.00000
  Au6 Au 0.75000 0.83802 0.67604 1.00000
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