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Sm3Cd2GaAu3

Alexandria ALEX

Alex-ID: agm034248611 · Space group: Amm2 (#38)

Basic Information

Formula
Sm3Cd2GaAu3
Alex-ID
agm034248611
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
209.36
ų
Cell a
7.8084
Å
Cell b
3.9115
Å
Cell c
7.8885
Å
α angle
90.00
°
β angle
119.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Cd2GaAu3
Sm
3.00 · 33.3%
Cd
2.00 · 22.2%
Ga
1.00 · 11.1%
Au
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.6836
eV/atom
Corrected total energy
-35.0319
eV
Raw total energy
-35.0319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_61_spg1

Decomposition

SmGaAu SmCdAu

Computed at

2025-01-18 00:10:29

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: agm034248611).

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 agm034248611
data_agm034248611
_cell_length_a     7.80839
_cell_length_b     3.91148
_cell_length_c     7.88854
_cell_angle_alpha  90.00000
_cell_angle_beta   119.66084
_cell_angle_gamma  90.00000
_cell_volume       209.36483
_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 0.41047 0.50000 0.00002 1.00000
  Sm2 Sm 0.00198 0.50000 0.40490 1.00000
  Sm3 Sm 0.59701 0.50000 0.59509 1.00000
  Cd1 Cd 0.00356 0.00000 0.74282 1.00000
  Cd2 Cd 0.26073 0.00000 0.25719 1.00000
  Ga1 Ga 0.73731 0.00000 0.00001 1.00000
  Au1 Au 0.34120 0.00000 0.67096 1.00000
  Au2 Au 0.67022 0.00000 0.32903 1.00000
  Au3 Au 0.97763 0.50000 1.00000 1.00000
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