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MgBeAu2

Alexandria ALEX

Alex-ID: agm005759358 · Space group: C2/m (#12)

Basic Information

Formula
MgBeAu2
Alex-ID
agm005759358
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.90
ų
Cell a
3.9830
Å
Cell b
3.9830
Å
Cell c
8.7712
Å
α angle
92.14
°
β angle
92.14
°
γ angle
88.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBeAu2
Mg
2.00 · 25.0%
Be
2.00 · 25.0%
Au
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1501
eV/atom
Formation energy
-0.2292
eV/atom
Corrected total energy
-25.5850
eV
Raw total energy
-25.5850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1092
eV
DOS at Fermi level
2.2490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8996_spg12

Decomposition

Mg2Au3 Mg(BeAu)6 MgAu

Computed at

2023-07-11 19:50:24.031320

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: agm005759358).

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 agm005759358
data_agm005759358
_cell_length_a     3.98295
_cell_length_b     3.98295
_cell_length_c     8.77123
_cell_angle_alpha  92.14190
_cell_angle_beta   92.14192
_cell_angle_gamma  88.33041
_cell_volume       138.89788
_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 0.29559 0.29559 0.77943 1.00000
  Mg2 Mg 0.70441 0.70441 0.22057 1.00000
  Be1 Be 0.23915 0.23915 0.34935 1.00000
  Be2 Be 0.76085 0.76085 0.65065 1.00000
  Au1 Au 0.78905 0.78905 0.90538 1.00000
  Au2 Au 0.75054 0.24946 0.50000 1.00000
  Au3 Au 0.21095 0.21095 0.09462 1.00000
  Au4 Au 0.24946 0.75054 0.50000 1.00000
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