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MgAu3

Alexandria ALEX

Alex-ID: agm005265758 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
MgAu3
Alex-ID
agm005265758
Elements
2
Sites
80
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
1,424.11
ų
Cell a
10.5029
Å
Cell b
10.5029
Å
Cell c
23.9852
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAu3
Mg
20.00 · 25.0%
Au
60.00 · 75.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-0.4106
eV/atom
Corrected total energy
-261.3833
eV
Raw total energy
-261.3833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0202
eV
DOS at Fermi level
15.9735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_374_spg63

Decomposition

MgAu3

Computed at

2024-10-06 03:38:17

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: agm005265758).

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 agm005265758
data_agm005265758
_cell_length_a     10.50295
_cell_length_b     10.50295
_cell_length_c     23.98523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.43604
_cell_volume       1424.10786
_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 0.83221 0.16779 0.95141 1.00000
  Mg2 Mg 0.99993 0.00007 0.75000 1.00000
  Mg3 Mg 0.83154 0.16846 0.35014 1.00000
  Mg4 Mg 0.41615 0.58385 0.84984 1.00000
  Mg5 Mg 0.16779 0.83221 0.45141 1.00000
  Mg6 Mg 0.16846 0.83154 0.85014 1.00000
  Mg7 Mg 0.83154 0.16846 0.14986 1.00000
  Mg8 Mg 0.24814 0.75186 0.25000 1.00000
  Mg9 Mg 0.83221 0.16779 0.54859 1.00000
  Mg10 Mg 0.16779 0.83221 0.04859 1.00000
  Mg11 Mg 0.41615 0.58385 0.65016 1.00000
  Mg12 Mg 0.00007 0.99993 0.25000 1.00000
  Mg13 Mg 0.41582 0.58418 0.04787 1.00000
  Mg14 Mg 0.58418 0.41582 0.54787 1.00000
  Mg15 Mg 0.16846 0.83154 0.64986 1.00000
  Mg16 Mg 0.41582 0.58418 0.45213 1.00000
  Mg17 Mg 0.75186 0.24814 0.75000 1.00000
  Mg18 Mg 0.58385 0.41615 0.15016 1.00000
  Mg19 Mg 0.58418 0.41582 0.95213 1.00000
  Mg20 Mg 0.58385 0.41615 0.34984 1.00000
  Au1 Au 0.95816 0.54194 0.94955 1.00000
  Au2 Au 0.49914 0.50086 0.25000 1.00000
  Au3 Au 0.66482 0.33518 0.44963 1.00000
  Au4 Au 0.95816 0.54194 0.55045 1.00000
  Au5 Au 0.45522 0.04019 0.15020 1.00000
  Au6 Au 0.20765 0.29253 0.15019 1.00000
  Au7 Au 0.87301 0.62593 0.25000 1.00000
  Au8 Au 0.45806 0.04184 0.94955 1.00000
  Au9 Au 0.95981 0.54478 0.15020 1.00000
  Au10 Au 0.79076 0.70736 0.44942 1.00000
  Au11 Au 0.08188 0.91812 0.14995 1.00000
  Au12 Au 0.08314 0.91686 0.55020 1.00000
  Au13 Au 0.24864 0.75136 0.75000 1.00000
  Au14 Au 0.70747 0.79235 0.15019 1.00000
  Au15 Au 0.29264 0.20924 0.44942 1.00000
  Au16 Au 0.20924 0.29264 0.94942 1.00000
  Au17 Au 0.66482 0.33518 0.05037 1.00000
  Au18 Au 0.33379 0.66627 0.14995 1.00000
  Au19 Au 0.04184 0.45806 0.05045 1.00000
  Au20 Au 0.91686 0.08314 0.44980 1.00000
  Au21 Au 0.29264 0.20924 0.05058 1.00000
  Au22 Au 0.50086 0.49914 0.75000 1.00000
  Au23 Au 0.08314 0.91686 0.94980 1.00000
  Au24 Au 0.75136 0.24864 0.25000 1.00000
  Au25 Au 0.33518 0.66482 0.55037 1.00000
  Au26 Au 0.79076 0.70736 0.05058 1.00000
  Au27 Au 0.91686 0.08314 0.05020 1.00000
  Au28 Au 0.95981 0.54478 0.34980 1.00000
  Au29 Au 0.54478 0.95981 0.84980 1.00000
  Au30 Au 0.70736 0.79076 0.55058 1.00000
  Au31 Au 0.37407 0.12699 0.25000 1.00000
  Au32 Au 0.70736 0.79076 0.94942 1.00000
  Au33 Au 0.54194 0.95816 0.44955 1.00000
  Au34 Au 0.91812 0.08188 0.64995 1.00000
  Au35 Au 0.20765 0.29253 0.34981 1.00000
  Au36 Au 0.79235 0.70747 0.65019 1.00000
  Au37 Au 0.62528 0.87764 0.25000 1.00000
  Au38 Au 0.54478 0.95981 0.65020 1.00000
  Au39 Au 0.20924 0.29264 0.55058 1.00000
  Au40 Au 0.12699 0.37407 0.75000 1.00000
  Au41 Au 0.33518 0.66482 0.94963 1.00000
  Au42 Au 0.04019 0.45522 0.65020 1.00000
  Au43 Au 0.29253 0.20765 0.65019 1.00000
  Au44 Au 0.70747 0.79235 0.34981 1.00000
  Au45 Au 0.12236 0.37472 0.25000 1.00000
  Au46 Au 0.66627 0.33379 0.64995 1.00000
  Au47 Au 0.91812 0.08188 0.85005 1.00000
  Au48 Au 0.29253 0.20765 0.84981 1.00000
  Au49 Au 0.45522 0.04019 0.34980 1.00000
  Au50 Au 0.79235 0.70747 0.84981 1.00000
  Au51 Au 0.45806 0.04184 0.55045 1.00000
  Au52 Au 0.54194 0.95816 0.05045 1.00000
  Au53 Au 0.62593 0.87301 0.75000 1.00000
  Au54 Au 0.04019 0.45522 0.84980 1.00000
  Au55 Au 0.66627 0.33379 0.85005 1.00000
  Au56 Au 0.33379 0.66627 0.35005 1.00000
  Au57 Au 0.04184 0.45806 0.44955 1.00000
  Au58 Au 0.37472 0.12236 0.75000 1.00000
  Au59 Au 0.87764 0.62528 0.75000 1.00000
  Au60 Au 0.08188 0.91812 0.35005 1.00000
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