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MnAu22

Alexandria ALEX

Alex-ID: agm006226789 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
MnAu22
Alex-ID
agm006226789
Elements
2
Sites
46
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
869.44
ų
Cell a
10.7132
Å
Cell b
10.7132
Å
Cell c
10.7132
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAu22
Au
44.00 · 95.7%
Mn
2.00 · 4.3%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.1172
eV/atom
Corrected total energy
-157.1523
eV
Raw total energy
-157.1523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6759
Total magnetisation
9.1874
μB

Additional Information

Prototype ID

AB22_0_spg227

Decomposition

MnAu4 Au

Computed at

2023-11-03 10:14:07

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: agm006226789).

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 agm006226789
data_agm006226789
_cell_length_a     10.71317
_cell_length_b     10.71317
_cell_length_c     10.71317
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       869.43796
_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
  Au1 Au 0.31863 0.55876 0.80398 1.00000
  Au2 Au 0.31863 0.30398 0.05876 1.00000
  Au3 Au 0.05876 0.81863 0.31863 1.00000
  Au4 Au 0.80398 0.81863 0.31863 1.00000
  Au5 Au 0.31863 0.55876 0.31863 1.00000
  Au6 Au 0.31863 0.30398 0.31863 1.00000
  Au7 Au 0.80398 0.81863 0.05876 1.00000
  Au8 Au 0.05876 0.81863 0.80398 1.00000
  Au9 Au 0.80398 0.55876 0.31863 1.00000
  Au10 Au 0.05876 0.30398 0.31863 1.00000
  Au11 Au 0.31863 0.81863 0.80398 1.00000
  Au12 Au 0.31863 0.81863 0.05876 1.00000
  Au13 Au 0.68137 0.69602 0.94124 1.00000
  Au14 Au 0.68137 0.44124 0.19602 1.00000
  Au15 Au 0.94124 0.18137 0.68137 1.00000
  Au16 Au 0.19602 0.18137 0.68137 1.00000
  Au17 Au 0.68137 0.18137 0.94124 1.00000
  Au18 Au 0.68137 0.18137 0.19602 1.00000
  Au19 Au 0.19602 0.44124 0.68137 1.00000
  Au20 Au 0.94124 0.69602 0.68137 1.00000
  Au21 Au 0.19602 0.18137 0.94124 1.00000
  Au22 Au 0.94124 0.18137 0.19602 1.00000
  Au23 Au 0.68137 0.69602 0.68137 1.00000
  Au24 Au 0.68137 0.44124 0.68137 1.00000
  Au25 Au 0.48486 0.26514 0.48486 1.00000
  Au26 Au 0.76514 0.98486 0.76514 1.00000
  Au27 Au 0.76514 0.26514 0.48486 1.00000
  Au28 Au 0.48486 0.98486 0.76514 1.00000
  Au29 Au 0.48486 0.26514 0.76514 1.00000
  Au30 Au 0.76514 0.98486 0.48486 1.00000
  Au31 Au 0.51514 0.01514 0.23486 1.00000
  Au32 Au 0.23486 0.73486 0.51514 1.00000
  Au33 Au 0.23486 0.01514 0.23486 1.00000
  Au34 Au 0.51514 0.73486 0.51514 1.00000
  Au35 Au 0.51514 0.73486 0.23486 1.00000
  Au36 Au 0.23486 0.01514 0.51514 1.00000
  Au37 Au 0.00000 0.00000 0.00000 1.00000
  Au38 Au 0.00000 0.50000 0.50000 1.00000
  Au39 Au 0.50000 0.50000 0.00000 1.00000
  Au40 Au 0.00000 0.50000 0.00000 1.00000
  Au41 Au 0.50000 0.50000 0.50000 1.00000
  Au42 Au 0.50000 0.00000 0.00000 1.00000
  Au43 Au 0.00000 0.00000 0.50000 1.00000
  Au44 Au 0.50000 0.00000 0.50000 1.00000
  Mn1 Mn 0.12500 0.62500 0.12500 1.00000
  Mn2 Mn 0.87500 0.37500 0.87500 1.00000
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