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MgBeAu5

Alexandria ALEX

Alex-ID: agm005804580 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgBeAu5
Alex-ID
agm005804580
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.36
ų
Cell a
4.1059
Å
Cell b
4.1059
Å
Cell c
7.0802
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBeAu5
Mg
1.00 · 14.3%
Be
1.00 · 14.3%
Au
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-0.2856
eV/atom
Corrected total energy
-23.7069
eV
Raw total energy
-23.7069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_277_spg123

Decomposition

Be3Au5 BeAu3 MgAu3

Computed at

2023-07-13 19:41:44.704331

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: agm005804580).

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 agm005804580
data_agm005804580
_cell_length_a     4.10594
_cell_length_b     4.10595
_cell_length_c     7.08019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       119.36341
_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
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.00000 0.50000 0.79874 1.00000
  Au2 Au 0.00000 0.50000 0.20126 1.00000
  Au3 Au 0.50000 0.00000 0.79874 1.00000
  Au4 Au 0.50000 0.00000 0.20126 1.00000
  Au5 Au 0.50000 0.50000 0.50000 1.00000
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