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Sm2BeZnAu6

Alexandria ALEX

Alex-ID: agm004932110 · Space group: C2/m (#12)

Basic Information

Formula
Sm2BeZnAu6
Alex-ID
agm004932110
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
210.19
ų
Cell a
6.2448
Å
Cell b
7.2694
Å
Cell c
6.2644
Å
α angle
63.43
°
β angle
59.03
°
γ angle
88.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2BeZnAu6
Sm
2.00 · 20.0%
Be
1.00 · 10.0%
Zn
1.00 · 10.0%
Au
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1379
eV/atom
Formation energy
-0.4447
eV/atom
Corrected total energy
-38.5624
eV
Raw total energy
-38.5624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0324
eV
DOS at Fermi level
4.7112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_455_spg166

Decomposition

SmAu3 SmBe13 Sm(ZnAu2)2 SmAu2

Computed at

2022-07-21 15:23:27.301476

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: agm004932110).

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 agm004932110
data_agm004932110
_cell_length_a     6.24480
_cell_length_b     7.26936
_cell_length_c     6.26437
_cell_angle_alpha  63.42793
_cell_angle_beta   59.03365
_cell_angle_gamma  88.52819
_cell_volume       210.19191
_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 0.73937 0.30383 0.43589 1.00000
  Sm2 Sm 0.26063 0.69617 0.56411 1.00000
  Be1 Be 1.00000 1.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.19472 0.15374 0.51578 1.00000
  Au2 Au 0.76744 0.74543 0.02168 1.00000
  Au3 Au 0.32717 0.84277 0.96393 1.00000
  Au4 Au 0.67282 0.15723 0.03607 1.00000
  Au5 Au 0.23256 0.25457 0.97832 1.00000
  Au6 Au 0.80528 0.84626 0.48422 1.00000
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