Navigation

HEAS Data Platform · Materials Science Database

BeSnAu4

Alexandria ALEX

Alex-ID: agm005805019 · Space group: C2/c (#15)

Basic Information

Formula
BeSnAu4
Alex-ID
agm005805019
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
222.70
ų
Cell a
5.2742
Å
Cell b
6.8670
Å
Cell c
6.8671
Å
α angle
101.23
°
β angle
105.01
°
γ angle
105.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeSnAu4
Be
2.00 · 16.7%
Sn
2.00 · 16.7%
Au
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0749
eV/atom
Formation energy
-0.0621
eV/atom
Corrected total energy
-42.4224
eV
Raw total energy
-42.4224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0337
eV
DOS at Fermi level
3.2433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2719_spg15

Decomposition

BeAu3 SnAu

Computed at

2023-07-27 06:35:40.730065

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: agm005805019).

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 agm005805019
data_agm005805019
_cell_length_a     5.27424
_cell_length_b     6.86704
_cell_length_c     6.86705
_cell_angle_alpha  101.23305
_cell_angle_beta   105.01102
_cell_angle_gamma  105.01106
_cell_volume       222.69960
_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 0.25000 0.00319 0.99681 1.00000
  Be2 Be 0.75000 0.99681 0.00319 1.00000
  Sn1 Sn 0.75000 0.60628 0.39372 1.00000
  Sn2 Sn 0.25000 0.39372 0.60628 1.00000
  Au1 Au 0.83269 0.67519 0.84525 1.00000
  Au2 Au 0.09937 0.93622 0.29583 1.00000
  Au3 Au 0.66731 0.15475 0.32481 1.00000
  Au4 Au 0.40063 0.70417 0.06378 1.00000
  Au5 Au 0.59937 0.29583 0.93622 1.00000
  Au6 Au 0.33269 0.84525 0.67519 1.00000
  Au7 Au 0.90063 0.06378 0.70417 1.00000
  Au8 Au 0.16731 0.32481 0.15475 1.00000
Get direct link