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Sm(BeAu2)4

Alexandria ALEX

Alex-ID: agm003671074 · Space group: R-3m (#166)

Basic Information

Formula
Sm(BeAu2)4
Alex-ID
agm003671074
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
234.83
ų
Cell a
8.4333
Å
Cell b
8.4333
Å
Cell c
8.4333
Å
α angle
41.18
°
β angle
41.18
°
γ angle
41.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm(BeAu2)4
Sm
1.00 · 7.7%
Be
4.00 · 30.8%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.3790
eV/atom
Formation energy
0.0645
eV/atom
Corrected total energy
-45.0090
eV
Raw total energy
-45.0090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7988
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_114_spg166

Decomposition

Be3Au5 BeAu Sm14Au51

Computed at

2022-04-20 20:56:24.861240

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: agm003671074).

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 agm003671074
data_agm003671074
_cell_length_a     8.43326
_cell_length_b     8.43326
_cell_length_c     8.43326
_cell_angle_alpha  41.18127
_cell_angle_beta   41.18127
_cell_angle_gamma  41.18127
_cell_volume       234.83340
_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 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.50000 0.00000 1.00000
  Be3 Be 0.00000 0.50000 0.50000 1.00000
  Be4 Be 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.78245 0.26813 0.26813 1.00000
  Au2 Au 0.26813 0.26813 0.78245 1.00000
  Au3 Au 0.26813 0.78245 0.26813 1.00000
  Au4 Au 0.27128 0.27128 0.27128 1.00000
  Au5 Au 0.72872 0.72872 0.72872 1.00000
  Au6 Au 0.73187 0.73187 0.21755 1.00000
  Au7 Au 0.73187 0.21755 0.73187 1.00000
  Au8 Au 0.21755 0.73187 0.73187 1.00000
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