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Be(SnAu3)2

Alexandria ALEX

Alex-ID: agm005652774 · Space group: Cmmm (#65)

Basic Information

Formula
Be(SnAu3)2
Alex-ID
agm005652774
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
185.84
ų
Cell a
3.8738
Å
Cell b
7.1045
Å
Cell c
7.6327
Å
α angle
117.79
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(SnAu3)2
Be
1.00 · 11.1%
Sn
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-31.8928
eV
Raw total energy
-31.8928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1010
eV
DOS at Fermi level
3.4068
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_681_spg38

Decomposition

BeAu3 SnAu Au

Computed at

2023-07-06 11:55:46.428171

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: agm005652774).

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 agm005652774
data_agm005652774
_cell_length_a     3.87379
_cell_length_b     7.10453
_cell_length_c     7.63266
_cell_angle_alpha  117.78699
_cell_angle_beta   90.00878
_cell_angle_gamma  89.99998
_cell_volume       185.83901
_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
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.49996 0.29997 0.60089 1.00000
  Sn2 Sn 0.50004 0.70003 0.39911 1.00000
  Au1 Au 0.99996 0.05280 0.70136 1.00000
  Au2 Au 0.00004 0.35316 0.29810 1.00000
  Au3 Au 0.00004 0.94720 0.29864 1.00000
  Au4 Au 0.50000 0.21678 0.99968 1.00000
  Au5 Au 0.99996 0.64684 0.70190 1.00000
  Au6 Au 0.50000 0.78322 0.00032 1.00000
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