Navigation

HEAS Data Platform · Materials Science Database

MnCu5Au4

Alexandria ALEX

Alex-ID: agm006124648 · Space group: C2/m (#12)

Basic Information

Formula
MnCu5Au4
Alex-ID
agm006124648
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.20
ų
Cell a
3.9892
Å
Cell b
5.4807
Å
Cell c
7.8993
Å
α angle
116.56
°
β angle
104.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu5Au4
Mn
1.00 · 10.0%
Cu
5.00 · 50.0%
Au
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-42.9822
eV
Raw total energy
-42.9822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0373
eV
DOS at Fermi level
2.9757
Total magnetisation
4.2765
μB

Additional Information

Prototype ID

AB4C5_290_spg12

Decomposition

Cu2Au5 Cu MnAu2

Computed at

2023-10-17 14:37:53

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: agm006124648).

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 agm006124648
data_agm006124648
_cell_length_a     3.98925
_cell_length_b     5.48066
_cell_length_c     7.89934
_cell_angle_alpha  116.55700
_cell_angle_beta   104.62581
_cell_angle_gamma  90.00000
_cell_volume       148.20345
_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 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.30379 0.21470 0.60759 1.00000
  Cu2 Cu 0.09786 0.39357 0.19572 1.00000
  Cu3 Cu 0.90214 0.60643 0.80428 1.00000
  Cu4 Cu 0.50000 0.50000 0.00000 1.00000
  Cu5 Cu 0.69621 0.78530 0.39241 1.00000
  Au1 Au 0.70056 0.29412 0.40111 1.00000
  Au2 Au 0.09720 0.87759 0.19441 1.00000
  Au3 Au 0.29944 0.70588 0.59889 1.00000
  Au4 Au 0.90280 0.12241 0.80559 1.00000
Get direct link