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Mn2CuAu6

Alexandria ALEX

Alex-ID: agm005673853 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Mn2CuAu6
Alex-ID
agm005673853
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
301.14
ų
Cell a
4.1367
Å
Cell b
8.5321
Å
Cell c
8.5320
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2CuAu6
Mn
4.00 · 22.2%
Cu
2.00 · 11.1%
Au
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.0680
eV/atom
Corrected total energy
-85.5500
eV
Raw total energy
-85.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4482
Total magnetisation
16.6985
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Cu2Au5 Cu MnAu2

Computed at

2023-07-08 17:38:38.066148

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: agm005673853).

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 agm005673853
data_agm005673853
_cell_length_a     4.13670
_cell_length_b     8.53215
_cell_length_c     8.53205
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00207
_cell_angle_gamma  89.99999
_cell_volume       301.13851
_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 0.00005 0.32031 0.82034 1.00000
  Mn2 Mn 0.49995 0.82031 0.67966 1.00000
  Mn3 Mn 0.50005 0.17969 0.32034 1.00000
  Mn4 Mn 0.99995 0.67969 0.17966 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Au1 Au 1.00000 0.01323 0.17639 1.00000
  Au2 Au 0.99995 0.67639 0.51320 1.00000
  Au3 Au 0.99996 0.64552 0.85446 1.00000
  Au4 Au 0.50004 0.14552 0.64554 1.00000
  Au5 Au 0.50005 0.17639 0.98680 1.00000
  Au6 Au 0.50000 0.51323 0.32361 1.00000
  Au7 Au 0.00000 0.98677 0.82361 1.00000
  Au8 Au 0.00005 0.32361 0.48680 1.00000
  Au9 Au 0.00004 0.35448 0.14554 1.00000
  Au10 Au 0.49996 0.85448 0.35446 1.00000
  Au11 Au 0.49995 0.82361 0.01320 1.00000
  Au12 Au 0.50000 0.48677 0.67639 1.00000
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