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MnCoCu2

Alexandria ALEX

Alex-ID: agm002855293 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
MnCoCu2
Alex-ID
agm002855293
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
98.94
ų
Cell a
6.5116
Å
Cell b
6.5116
Å
Cell c
5.1619
Å
α angle
50.90
°
β angle
50.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCoCu2
Mn
2.00 · 25.0%
Co
2.00 · 25.0%
Cu
4.00 · 50.0%

Energy & Stability

Energy above hull
0.9044
eV/atom
Formation energy
0.9018
eV/atom
Corrected total energy
-42.0123
eV
Raw total energy
-42.0123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
20.4384
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mn3Co2 Co Cu

Computed at

2017-01-18 18:24:43

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: agm002855293).

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 agm002855293
data_agm002855293
_cell_length_a     6.51158
_cell_length_b     6.51158
_cell_length_c     5.16194
_cell_angle_alpha  50.89599
_cell_angle_beta   50.89599
_cell_angle_gamma  90.00000
_cell_volume       98.94257
_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 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.62792 0.12500 0.25000 1.00000
  Cu2 Cu 0.12208 0.62500 0.25000 1.00000
  Cu3 Cu 0.37500 0.37208 0.75000 1.00000
  Cu4 Cu 0.87500 0.87792 0.75000 1.00000
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