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SrMn3Au5

Alexandria ALEX

Alex-ID: agm072409690 · Space group: P6/mmm (#191)

Basic Information

Formula
SrMn3Au5
Alex-ID
agm072409690
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.42
ų
Cell a
5.4633
Å
Cell b
5.4633
Å
Cell c
7.0959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn3Au5
Sr
1.00 · 11.1%
Mn
3.00 · 33.3%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1433
eV/atom
Formation energy
-0.1527
eV/atom
Corrected total energy
-46.9596
eV
Raw total energy
-46.9596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2394
Total magnetisation
11.3791
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

MnAu2 SrAu2 Mn

Computed at

2025-02-17 18:11:03

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: agm072409690).

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 agm072409690
data_agm072409690
_cell_length_a     5.46327
_cell_length_b     5.46327
_cell_length_c     7.09593
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.41933
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.66667 0.33333 0.80869 1.00000
  Au3 Au 0.33333 0.66667 0.19131 1.00000
  Au4 Au 0.33333 0.66667 0.80869 1.00000
  Au5 Au 0.66667 0.33333 0.19131 1.00000
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