Mn7(Cu3Au8)2

Alexandria ALEX

Alex-ID: agm005717543 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Mn7(Cu3Au8)2

Alex-ID

agm005717543

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

513.19

Å³

Cell a

8.9867

Cell b

8.9867

Cell c

8.9867

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Mn7(Cu3Au8)2

7.00 · 24.1%

6.00 · 20.7%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.2019

eV/atom

Formation energy

0.1239

eV/atom

Corrected total energy

-137.9913

Raw total energy

-137.9913

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0014

DOS at Fermi level

14.7339

Total magnetisation

30.0280

μB

Additional Information

Prototype ID

A6B7C16_5_spg225

Decomposition

Cu2Au5 Cu MnAu2

Computed at

2023-07-01 03:52:19.549611

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: agm005717543).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005717543
data_agm005717543
_cell_length_a     8.98666
_cell_length_b     8.98666
_cell_length_c     8.98666
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       513.19132
_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
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.00000 1.00000
  Mn4 Mn 0.00000 0.50000 0.50000 1.00000
  Mn5 Mn 0.50000 0.00000 0.00000 1.00000
  Mn6 Mn 0.00000 0.00000 0.50000 1.00000
  Mn7 Mn 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.34941 0.65059 0.34941 1.00000
  Cu2 Cu 0.65059 0.34941 0.65059 1.00000
  Cu3 Cu 0.65059 0.34941 0.34941 1.00000
  Cu4 Cu 0.34941 0.65059 0.65059 1.00000
  Cu5 Cu 0.65059 0.65059 0.34941 1.00000
  Cu6 Cu 0.34941 0.34941 0.65059 1.00000
  Au1 Au 0.87943 0.87943 0.36172 1.00000
  Au2 Au 0.87943 0.87943 0.87943 1.00000
  Au3 Au 0.87943 0.36172 0.87943 1.00000
  Au4 Au 0.36172 0.87943 0.87943 1.00000
  Au5 Au 0.12057 0.12057 0.12057 1.00000
  Au6 Au 0.12057 0.12057 0.63828 1.00000
  Au7 Au 0.12057 0.63828 0.12057 1.00000
  Au8 Au 0.63828 0.12057 0.12057 1.00000
  Au9 Au 0.64904 0.64904 0.05286 1.00000
  Au10 Au 0.64904 0.64904 0.64904 1.00000
  Au11 Au 0.64904 0.05286 0.64904 1.00000
  Au12 Au 0.05286 0.64904 0.64904 1.00000
  Au13 Au 0.35096 0.35096 0.35096 1.00000
  Au14 Au 0.35096 0.35096 0.94714 1.00000
  Au15 Au 0.35096 0.94714 0.35096 1.00000
  Au16 Au 0.94714 0.35096 0.35096 1.00000

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