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MnCu5Au6

Alexandria ALEX

Alex-ID: agm006090752 · Space group: P2/m (#10)

Basic Information

Formula
MnCu5Au6
Alex-ID
agm006090752
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.23
ų
Cell a
4.5761
Å
Cell b
5.9789
Å
Cell c
6.8109
Å
α angle
90.00
°
β angle
98.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu5Au6
Mn
1.00 · 8.3%
Au
6.00 · 50.0%
Cu
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.0158
eV/atom
Corrected total energy
-49.8236
eV
Raw total energy
-49.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
4.0996
Total magnetisation
4.2891
μB

Additional Information

Prototype ID

AB5C6_124_spg10

Decomposition

Cu2Au5 Cu MnAu2

Computed at

2023-09-01 11:04:44.092003

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: agm006090752).

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 agm006090752
data_agm006090752
_cell_length_a     4.57611
_cell_length_b     5.97891
_cell_length_c     6.81086
_cell_angle_alpha  89.99999
_cell_angle_beta   98.64071
_cell_angle_gamma  90.00001
_cell_volume       184.23117
_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 0.00000 1.00000
  Au1 Au 0.82437 0.74830 0.66241 1.00000
  Au2 Au 0.82437 0.25170 0.66241 1.00000
  Au3 Au 0.50000 0.25347 0.00000 1.00000
  Au4 Au 0.50000 0.74653 1.00000 1.00000
  Au5 Au 0.17563 0.74830 0.33759 1.00000
  Au6 Au 0.17563 0.25170 0.33759 1.00000
  Cu1 Cu 0.67455 0.50000 0.32932 1.00000
  Cu2 Cu 0.32636 0.00000 0.66941 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.67364 1.00000 0.33059 1.00000
  Cu5 Cu 0.32545 0.50000 0.67068 1.00000
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