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Mn(CuNi3)2

Alexandria ALEX

Alex-ID: agm005770091 · Space group: P-1 (#2)

Basic Information

Formula
Mn(CuNi3)2
Alex-ID
agm005770091
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
203.86
ų
Cell a
4.3667
Å
Cell b
8.1064
Å
Cell c
6.8296
Å
α angle
119.96
°
β angle
102.37
°
γ angle
79.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuNi3)2
Mn
2.00 · 11.1%
Cu
4.00 · 22.2%
Ni
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
0.0246
eV/atom
Corrected total energy
-103.9435
eV
Raw total energy
-103.9435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
27.2579
Total magnetisation
12.5778
μB

Additional Information

Prototype ID

AB2C6_2368_spg2

Decomposition

Ni Cu MnNi3

Computed at

2023-07-12 23:54:08.389235

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: agm005770091).

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 agm005770091
data_agm005770091
_cell_length_a     4.36671
_cell_length_b     8.10642
_cell_length_c     6.82957
_cell_angle_alpha  119.95840
_cell_angle_beta   102.36847
_cell_angle_gamma  79.72270
_cell_volume       203.86256
_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 0.25000 0.25001 0.75000 1.00000
  Mn2 Mn 0.75000 0.74999 0.25000 1.00000
  Cu1 Cu 0.47029 0.69199 0.85770 1.00000
  Cu2 Cu 0.97029 0.19201 0.35771 1.00000
  Cu3 Cu 0.52971 0.30801 0.14230 1.00000
  Cu4 Cu 0.02971 0.80799 0.64229 1.00000
  Ni1 Ni 0.52587 0.64017 0.47059 1.00000
  Ni2 Ni 0.03126 0.47265 0.30594 1.00000
  Ni3 Ni 0.47413 0.35983 0.52941 1.00000
  Ni4 Ni 0.96874 0.52735 0.69406 1.00000
  Ni5 Ni 0.25161 0.91636 0.41695 1.00000
  Ni6 Ni 0.24839 0.58362 0.08304 1.00000
  Ni7 Ni 0.74839 0.08364 0.58305 1.00000
  Ni8 Ni 0.75161 0.41638 0.91696 1.00000
  Ni9 Ni 0.97413 0.85980 0.02939 1.00000
  Ni10 Ni 0.46874 0.02735 0.19406 1.00000
  Ni11 Ni 0.02587 0.14020 0.97061 1.00000
  Ni12 Ni 0.53126 0.97265 0.80594 1.00000
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