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Sm2Al3AgAu4

Alexandria ALEX

Alex-ID: agm004530274 · Space group: P-4m2 (#115)

Basic Information

Formula
Sm2Al3AgAu4
Alex-ID
agm004530274
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
208.00
ų
Cell a
4.2997
Å
Cell b
4.2997
Å
Cell c
11.2513
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Al3AgAu4
Sm
2.00 · 20.0%
Al
3.00 · 30.0%
Ag
1.00 · 10.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0646
eV/atom
Formation energy
-0.6101
eV/atom
Corrected total energy
-42.7450
eV
Raw total energy
-42.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0255
eV
DOS at Fermi level
4.6731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

SmAu2 Sm(AlAu)2 Ag

Computed at

2022-06-21 00:54:49.596374

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: agm004530274).

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 agm004530274
data_agm004530274
_cell_length_a     4.29967
_cell_length_b     4.29967
_cell_length_c     11.25125
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.00408
_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 0.50000 0.00000 0.24435 1.00000
  Sm2 Sm 0.00000 0.50000 0.75565 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.87398 1.00000
  Al3 Al 0.00000 0.50000 0.12602 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.00000 1.00000
  Au3 Au 0.50000 0.00000 0.65350 1.00000
  Au4 Au 0.00000 0.50000 0.34650 1.00000
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