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Mn2Cu3Ni

Alexandria ALEX

Alex-ID: agm017348900 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Cu3Ni
Alex-ID
agm017348900
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.71
ų
Cell a
6.9806
Å
Cell b
6.9806
Å
Cell c
7.6691
Å
α angle
56.71
°
β angle
123.29
°
γ angle
151.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Cu3Ni
Mn
4.00 · 33.3%
Cu
6.00 · 50.0%
Ni
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
0.0838
eV/atom
Corrected total energy
-72.2006
eV
Raw total energy
-72.2006
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
3.5575
Total magnetisation
15.4203
μB

Additional Information

Prototype ID

AB2C3_1834_spg12

Decomposition

Mn3Ni5 Mn Cu

Computed at

2025-04-14 03:47:19

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: agm017348900).

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 agm017348900
data_agm017348900
_cell_length_a     6.98059
_cell_length_b     6.98059
_cell_length_c     7.66912
_cell_angle_alpha  56.70712
_cell_angle_beta   123.29288
_cell_angle_gamma  151.11675
_cell_volume       148.71052
_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 0.42163 0.57837 0.55262 1.00000
  Mn2 Mn 0.57837 0.42163 0.44738 1.00000
  Mn3 Mn 0.75168 0.24832 0.87050 1.00000
  Mn4 Mn 0.24832 0.75168 0.12950 1.00000
  Cu1 Cu 0.25107 0.74893 0.62256 1.00000
  Cu2 Cu 0.91892 0.08108 0.79599 1.00000
  Cu3 Cu 0.58238 0.41762 0.95645 1.00000
  Cu4 Cu 0.41762 0.58238 0.04355 1.00000
  Cu5 Cu 0.08108 0.91892 0.20401 1.00000
  Cu6 Cu 0.74893 0.25107 0.37744 1.00000
  Ni1 Ni 0.91064 0.08936 0.29027 1.00000
  Ni2 Ni 0.08936 0.91064 0.70973 1.00000
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