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Mn(AgAu3)2

Alexandria ALEX

Alex-ID: agm003489366 · Space group: C2/m (#12)

Basic Information

Formula
Mn(AgAu3)2
Alex-ID
agm003489366
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.82
ų
Cell a
4.1053
Å
Cell b
5.0839
Å
Cell c
8.7669
Å
α angle
73.20
°
β angle
90.00
°
γ angle
113.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(AgAu3)2
Mn
1.00 · 11.1%
Ag
2.00 · 22.2%
Au
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-0.0572
eV/atom
Corrected total energy
-35.0508
eV
Raw total energy
-35.0508
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
2.2363
Total magnetisation
4.2044
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

AgAu AgAu6 MnAu2

Computed at

2022-02-28 15:18:43.920462

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: agm003489366).

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 agm003489366
data_agm003489366
_cell_length_a     4.10534
_cell_length_b     5.08393
_cell_length_c     8.76694
_cell_angle_alpha  73.19886
_cell_angle_beta   90.00000
_cell_angle_gamma  113.81322
_cell_volume       158.82456
_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
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.66674 0.33347 0.94554 1.00000
  Ag2 Ag 0.33326 0.66653 0.05446 1.00000
  Au1 Au 0.00288 0.00577 0.82926 1.00000
  Au2 Au 0.65926 0.31852 0.28257 1.00000
  Au3 Au 0.34074 0.68148 0.71743 1.00000
  Au4 Au 0.66914 0.33828 0.60790 1.00000
  Au5 Au 0.33086 0.66172 0.39210 1.00000
  Au6 Au 0.99712 0.99423 0.17074 1.00000
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