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Mn(CuAu3)2

Alexandria ALEX

Alex-ID: agm005673840 · Space group: C2/c (#15)

Basic Information

Formula
Mn(CuAu3)2
Alex-ID
agm005673840
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.86
ų
Cell a
4.8717
Å
Cell b
8.0726
Å
Cell c
8.0726
Å
α angle
73.41
°
β angle
83.15
°
γ angle
83.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuAu3)2
Mn
2.00 · 11.1%
Cu
4.00 · 22.2%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0669
eV/atom
Formation energy
0.0056
eV/atom
Corrected total energy
-74.2073
eV
Raw total energy
-74.2073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
5.3162
Total magnetisation
8.3030
μB

Additional Information

Prototype ID

AB2C6_645_spg15

Decomposition

Cu2Au5 Cu MnAu2

Computed at

2023-07-08 18:15:01.609939

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: agm005673840).

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 agm005673840
data_agm005673840
_cell_length_a     4.87167
_cell_length_b     8.07256
_cell_length_c     8.07257
_cell_angle_alpha  73.40531
_cell_angle_beta   83.14798
_cell_angle_gamma  83.14814
_cell_volume       300.85852
_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 0.25000 0.12504 0.87496 1.00000
  Mn2 Mn 0.75000 0.87496 0.12504 1.00000
  Cu1 Cu 0.41152 0.54075 0.79194 1.00000
  Cu2 Cu 0.08848 0.20806 0.45925 1.00000
  Cu3 Cu 0.58848 0.45925 0.20806 1.00000
  Cu4 Cu 0.91152 0.79194 0.54075 1.00000
  Au1 Au 0.47816 0.68019 0.43242 1.00000
  Au2 Au 0.02184 0.56758 0.31981 1.00000
  Au3 Au 0.52184 0.31981 0.56758 1.00000
  Au4 Au 0.97816 0.43242 0.68019 1.00000
  Au5 Au 0.65252 0.09978 0.35161 1.00000
  Au6 Au 0.84748 0.64839 0.90022 1.00000
  Au7 Au 0.34748 0.90022 0.64839 1.00000
  Au8 Au 0.15252 0.35161 0.09978 1.00000
  Au9 Au 0.30511 0.76302 0.01381 1.00000
  Au10 Au 0.19489 0.98619 0.23698 1.00000
  Au11 Au 0.69489 0.23698 0.98619 1.00000
  Au12 Au 0.80511 0.01381 0.76302 1.00000
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