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MgBeAu3

Alexandria ALEX

Alex-ID: agm005756152 · Space group: P2_1/c (#14)

Basic Information

Formula
MgBeAu3
Alex-ID
agm005756152
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
340.93
ų
Cell a
5.5066
Å
Cell b
7.6408
Å
Cell c
8.7844
Å
α angle
112.71
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBeAu3
Mg
4.00 · 20.0%
Be
4.00 · 20.0%
Au
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0871
eV/atom
Formation energy
-0.2621
eV/atom
Corrected total energy
-65.8529
eV
Raw total energy
-65.8529
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
5.6359
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5023_spg14

Decomposition

Mg2Au3 Mg(BeAu)6 MgAu3

Computed at

2023-07-02 23:38:14.950350

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: agm005756152).

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 agm005756152
data_agm005756152
_cell_length_a     5.50655
_cell_length_b     7.64075
_cell_length_c     8.78440
_cell_angle_alpha  112.71298
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       340.93472
_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 0.67644 0.69720 0.45949 1.00000
  Mg2 Mg 0.32356 0.30280 0.54051 1.00000
  Mg3 Mg 0.82356 0.19720 0.95949 1.00000
  Mg4 Mg 0.17644 0.80280 0.04051 1.00000
  Be1 Be 0.26369 0.92381 0.62900 1.00000
  Be2 Be 0.76369 0.57619 0.87100 1.00000
  Be3 Be 0.73631 0.07619 0.37100 1.00000
  Be4 Be 0.23631 0.42381 0.12900 1.00000
  Au1 Au 0.82673 0.39690 0.57407 1.00000
  Au2 Au 0.67327 0.89690 0.07407 1.00000
  Au3 Au 0.43937 0.67714 0.74631 1.00000
  Au4 Au 0.93937 0.82286 0.75369 1.00000
  Au5 Au 0.56063 0.32286 0.25369 1.00000
  Au6 Au 0.17327 0.60310 0.42593 1.00000
  Au7 Au 0.13977 0.41276 0.85152 1.00000
  Au8 Au 0.86023 0.58724 0.14848 1.00000
  Au9 Au 0.32673 0.10310 0.92593 1.00000
  Au10 Au 0.06063 0.17714 0.24631 1.00000
  Au11 Au 0.36023 0.91276 0.35152 1.00000
  Au12 Au 0.63977 0.08724 0.64848 1.00000
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