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Mg3InAu3

Alexandria ALEX

Alex-ID: agm003545265 · Space group: Cmmm (#65)

Basic Information

Formula
Mg3InAu3
Alex-ID
agm003545265
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
285.87
ų
Cell a
6.5955
Å
Cell b
6.5955
Å
Cell c
6.5720
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3InAu3
Mg
6.00 · 42.9%
In
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.4257
eV/atom
Corrected total energy
-40.7311
eV
Raw total energy
-40.7311
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
5.2331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

In MgAu

Computed at

2022-04-25 21:09:38.526001

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: agm003545265).

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 agm003545265
data_agm003545265
_cell_length_a     6.59546
_cell_length_b     6.59546
_cell_length_c     6.57201
_cell_angle_alpha  89.99252
_cell_angle_beta   89.99252
_cell_angle_gamma  90.63254
_cell_volume       285.86547
_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 0.75373 0.75373 0.49996 1.00000
  Mg2 Mg 0.24464 0.75536 0.50000 1.00000
  Mg3 Mg 0.75536 0.24464 0.50000 1.00000
  Mg4 Mg 0.25009 0.74991 0.00000 1.00000
  Mg5 Mg 0.74991 0.25009 0.00000 1.00000
  Mg6 Mg 0.24627 0.24627 0.50004 1.00000
  In1 In 0.71632 0.71632 0.99999 1.00000
  In2 In 0.28368 0.28368 0.00001 1.00000
  Au1 Au 1.00000 1.00000 0.23745 1.00000
  Au2 Au 1.00000 0.50000 0.73838 1.00000
  Au3 Au 0.50000 1.00000 0.73838 1.00000
  Au4 Au 0.00000 0.50000 0.26162 1.00000
  Au5 Au 0.50000 0.00000 0.26162 1.00000
  Au6 Au 0.00000 0.00000 0.76255 1.00000
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