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Sm3AuSe

Alexandria ALEX

Alex-ID: agm005859628 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Sm3AuSe
Alex-ID
agm005859628
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
283.45
ų
Cell a
4.2622
Å
Cell b
7.1961
Å
Cell c
9.2444
Å
α angle
91.39
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3AuSe
Sm
6.00 · 60.0%
Au
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-0.9508
eV/atom
Corrected total energy
-51.3855
eV
Raw total energy
-51.3855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
8.6037
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_246_spg59

Decomposition

Sm2Au Sm6AuSe5 Sm

Computed at

2023-07-05 19:10:12.808723

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: agm005859628).

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 agm005859628
data_agm005859628
_cell_length_a     4.26219
_cell_length_b     7.19606
_cell_length_c     9.24437
_cell_angle_alpha  91.38862
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       283.45061
_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 0.25000 0.01715 0.31648 1.00000
  Sm2 Sm 0.25000 0.49142 0.32539 1.00000
  Sm3 Sm 0.25000 0.25916 0.94302 1.00000
  Sm4 Sm 0.75000 0.98285 0.68352 1.00000
  Sm5 Sm 0.75000 0.74084 0.05698 1.00000
  Sm6 Sm 0.75000 0.50858 0.67461 1.00000
  Au1 Au 0.75000 0.25177 0.16358 1.00000
  Au2 Au 0.25000 0.74823 0.83642 1.00000
  Se1 Se 0.75000 0.75806 0.40539 1.00000
  Se2 Se 0.25000 0.24194 0.59461 1.00000
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