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MnCuNi3

Alexandria ALEX

Alex-ID: agm005887464 · Space group: C2 (#5)

Basic Information

Formula
MnCuNi3
Alex-ID
agm005887464
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
115.71
ų
Cell a
4.8711
Å
Cell b
6.0356
Å
Cell c
6.0356
Å
α angle
42.52
°
β angle
104.18
°
γ angle
104.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCuNi3
Mn
2.00 · 20.0%
Cu
2.00 · 20.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-61.2249
eV
Raw total energy
-61.2249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
8.3247
Total magnetisation
10.1710
μB

Additional Information

Prototype ID

ABC3_4822_spg12

Decomposition

Cu MnNi3

Computed at

2023-07-04 19:23:51.555731

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: agm005887464).

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 agm005887464
data_agm005887464
_cell_length_a     4.87109
_cell_length_b     6.03560
_cell_length_c     6.03561
_cell_angle_alpha  42.52377
_cell_angle_beta   104.18484
_cell_angle_gamma  104.18550
_cell_volume       115.71478
_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 0.28363 0.87108 0.91762 1.00000
  Mn2 Mn 0.71638 0.08235 0.12889 1.00000
  Cu1 Cu 0.99999 0.33082 0.66913 1.00000
  Cu2 Cu 0.50000 0.48008 0.51988 1.00000
  Ni1 Ni 0.10206 0.27874 0.31973 1.00000
  Ni2 Ni 0.89795 0.68025 0.72123 1.00000
  Ni3 Ni 0.20996 0.92305 0.28264 1.00000
  Ni4 Ni 0.79003 0.71732 0.07691 1.00000
  Ni5 Ni 0.59900 0.11746 0.48129 1.00000
  Ni6 Ni 0.40100 0.51868 0.88250 1.00000
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