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Mn(CuNi)3

Alexandria ALEX

Alex-ID: agm005991405 · Space group: Cmmm (#65)

Basic Information

Formula
Mn(CuNi)3
Alex-ID
agm005991405
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
173.35
ų
Cell a
5.7429
Å
Cell b
5.7429
Å
Cell c
5.2566
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuNi)3
Mn
2.00 · 14.3%
Cu
6.00 · 42.9%
Ni
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2203
eV/atom
Formation energy
0.1623
eV/atom
Corrected total energy
-75.7297
eV
Raw total energy
-75.7297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
7.0668
Total magnetisation
9.0104
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

Cu MnNi3

Computed at

2023-08-06 08:21:19.866182

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: agm005991405).

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 agm005991405
data_agm005991405
_cell_length_a     5.74285
_cell_length_b     5.74285
_cell_length_c     5.25658
_cell_angle_alpha  89.99992
_cell_angle_beta   89.99993
_cell_angle_gamma  90.77502
_cell_volume       173.34786
_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 0.27079 0.27079 1.00000 1.00000
  Mn2 Mn 0.72921 0.72921 0.00000 1.00000
  Cu1 Cu 0.27462 0.27462 0.50002 1.00000
  Cu2 Cu 0.27884 0.72116 0.50000 1.00000
  Cu3 Cu 0.72116 0.27884 0.50000 1.00000
  Cu4 Cu 0.26014 0.73986 0.00000 1.00000
  Cu5 Cu 0.73986 0.26014 1.00000 1.00000
  Cu6 Cu 0.72538 0.72538 0.49998 1.00000
  Ni1 Ni 0.00000 0.00000 0.74187 1.00000
  Ni2 Ni 0.50000 0.00001 0.25257 1.00000
  Ni3 Ni 0.00001 0.50000 0.25257 1.00000
  Ni4 Ni 0.50000 0.99999 0.74743 1.00000
  Ni5 Ni 0.99999 0.50000 0.74743 1.00000
  Ni6 Ni 1.00000 1.00000 0.25813 1.00000
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