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AcBeAu3

Alexandria ALEX

Alex-ID: agm070490348 · Space group: I4mm (#107)

Basic Information

Formula
AcBeAu3
Alex-ID
agm070490348
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
105.17
ų
Cell a
4.4778
Å
Cell b
4.4778
Å
Cell c
6.1199
Å
α angle
68.62
°
β angle
111.38
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcBeAu3
Ac
1.00 · 20.0%
Be
1.00 · 20.0%
Au
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-0.5812
eV/atom
Corrected total energy
-20.5729
eV
Raw total energy
-20.5729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
1.4003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_9772_spg1

Decomposition

Be5Au AcAu2 AcAu3

Computed at

2025-01-20 12:08:04

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: agm070490348).

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 agm070490348
data_agm070490348
_cell_length_a     4.47783
_cell_length_b     4.47783
_cell_length_c     6.11991
_cell_angle_alpha  68.62279
_cell_angle_beta   111.37721
_cell_angle_gamma  90.06488
_cell_volume       105.17121
_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
  Ac1 Ac 0.19863 0.80137 0.08356 1.00000
  Be1 Be 0.84186 0.15814 0.36916 1.00000
  Au1 Au 0.93367 0.56621 0.55452 1.00000
  Au2 Au 0.43379 0.06633 0.55452 1.00000
  Au3 Au 0.61914 0.38086 0.92562 1.00000
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