Mg(AgAu2)3

Alexandria ALEX

Alex-ID: agm006004483 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Mg(AgAu2)3

Alex-ID

agm006004483

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

358.29

Å³

Cell a

4.0775

Cell b

9.3971

Cell c

9.3510

α angle

90.32

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mg(AgAu2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0278

eV/atom

Formation energy

-0.1693

eV/atom

Corrected total energy

-63.0115

Raw total energy

-63.0115

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

4.7658

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C6_281_spg11

Decomposition

AgAu MgAu3

Computed at

2023-09-17 11:42:53

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: agm006004483).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006004483
data_agm006004483
_cell_length_a     4.07747
_cell_length_b     9.39711
_cell_length_c     9.35104
_cell_angle_alpha  90.31797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       358.29287
_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 0.25000 0.94138 0.61378 1.00000
  Mg2 Mg 0.75000 0.05862 0.38622 1.00000
  Ag1 Ag 0.25000 0.55194 0.40096 1.00000
  Ag2 Ag 0.75000 0.44806 0.59904 1.00000
  Ag3 Ag 0.25000 0.34707 0.79661 1.00000
  Ag4 Ag 0.75000 0.65293 0.20339 1.00000
  Ag5 Ag 0.25000 0.74884 0.00530 1.00000
  Ag6 Ag 0.75000 0.25116 0.99470 1.00000
  Au1 Au 0.25000 0.45090 0.09952 1.00000
  Au2 Au 0.75000 0.54910 0.90048 1.00000
  Au3 Au 0.25000 0.15300 0.19794 1.00000
  Au4 Au 0.75000 0.84700 0.80206 1.00000
  Au5 Au 0.25000 0.64704 0.69915 1.00000
  Au6 Au 0.75000 0.35296 0.30085 1.00000
  Au7 Au 0.25000 0.23870 0.49807 1.00000
  Au8 Au 0.75000 0.76130 0.50193 1.00000
  Au9 Au 0.25000 0.86063 0.31001 1.00000
  Au10 Au 0.75000 0.13937 0.68999 1.00000
  Au11 Au 0.25000 0.05033 0.89916 1.00000
  Au12 Au 0.75000 0.94967 0.10084 1.00000

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