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Sc2Be2Au3

Alexandria ALEX

Alex-ID: agm009790089 · Space group: Cmcm (#63)

Basic Information

Formula
Sc2Be2Au3
Alex-ID
agm009790089
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
232.85
ų
Cell a
9.3110
Å
Cell b
9.3110
Å
Cell c
6.8023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Be2Au3
Sc
4.00 · 28.6%
Be
4.00 · 28.6%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1362
eV/atom
Formation energy
-0.4815
eV/atom
Corrected total energy
-66.6367
eV
Raw total energy
-66.6367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
7.5447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_961_spg63

Decomposition

ScBe13 ScAu2 ScAu

Computed at

2024-03-03 02:13:55.426178

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: agm009790089).

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 agm009790089
data_agm009790089
_cell_length_a     9.31096
_cell_length_b     9.31096
_cell_length_c     6.80227
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.74301
_cell_volume       232.85279
_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
  Sc1 Sc 0.66622 0.33378 0.25000 1.00000
  Sc2 Sc 0.33378 0.66622 0.75000 1.00000
  Sc3 Sc 0.48249 0.51751 0.25000 1.00000
  Sc4 Sc 0.51751 0.48249 0.75000 1.00000
  Be1 Be 0.20828 0.79172 0.96904 1.00000
  Be2 Be 0.79172 0.20828 0.03096 1.00000
  Be3 Be 0.79172 0.20828 0.46904 1.00000
  Be4 Be 0.20828 0.79172 0.53096 1.00000
  Au1 Au 0.70709 0.29291 0.75000 1.00000
  Au2 Au 0.29291 0.70709 0.25000 1.00000
  Au3 Au 0.07858 0.92142 0.47095 1.00000
  Au4 Au 0.92142 0.07858 0.52905 1.00000
  Au5 Au 0.92142 0.07858 0.97095 1.00000
  Au6 Au 0.07858 0.92142 0.02905 1.00000
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