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Sm3Mg3Pb2Au

Alexandria ALEX

Alex-ID: agm033262111 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Sm3Mg3Pb2Au
Alex-ID
agm033262111
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
233.61
ų
Cell a
7.6681
Å
Cell b
7.6681
Å
Cell c
4.5875
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Mg3Pb2Au
Sm
3.00 · 33.3%
Mg
3.00 · 33.3%
Pb
2.00 · 22.2%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5763
eV/atom
Corrected total energy
-34.8349
eV
Raw total energy
-34.8349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
3.4878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Sm3Mg3Pb2Au

Computed at

2025-03-01 07:50:00

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: agm033262111).

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 agm033262111
data_agm033262111
_cell_length_a     7.66811
_cell_length_b     7.66811
_cell_length_c     4.58751
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       233.60626
_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 0.59499 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.59499 0.50000 1.00000
  Sm3 Sm 0.40501 0.40501 0.50000 1.00000
  Mg1 Mg 0.76875 0.76875 0.00000 1.00000
  Mg2 Mg 0.00000 0.23125 0.00000 1.00000
  Mg3 Mg 0.23125 0.00000 0.00000 1.00000
  Pb1 Pb 0.66667 0.33333 0.00000 1.00000
  Pb2 Pb 0.33333 0.66667 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
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