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MnAu5

Alexandria ALEX

Alex-ID: agm008155804 · Space group: C2/m (#12)

Basic Information

Formula
MnAu5
Alex-ID
agm008155804
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
105.69
ų
Cell a
5.0682
Å
Cell b
5.0682
Å
Cell c
6.0258
Å
α angle
73.15
°
β angle
73.15
°
γ angle
46.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAu5
Mn
1.00 · 16.7%
Au
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0269
eV/atom
Formation energy
-0.0381
eV/atom
Corrected total energy
-25.7849
eV
Raw total energy
-25.7849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
1.9126
Total magnetisation
4.2397
μB

Additional Information

Prototype ID

AB5_361_spg8

Decomposition

MnAu4 Au

Computed at

2024-05-14 15:18:22.735498

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: agm008155804).

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 agm008155804
data_agm008155804
_cell_length_a     5.06818
_cell_length_b     5.06818
_cell_length_c     6.02580
_cell_angle_alpha  73.15478
_cell_angle_beta   73.15478
_cell_angle_gamma  46.00368
_cell_volume       105.68572
_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 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.83855 0.83855 0.82394 1.00000
  Au2 Au 0.16145 0.16145 0.17606 1.00000
  Au3 Au 0.16511 0.16511 0.66111 1.00000
  Au4 Au 0.50000 0.50000 0.00000 1.00000
  Au5 Au 0.83489 0.83489 0.33889 1.00000
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