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Mn(ZnCo)2

Alexandria ALEX

Alex-ID: agm005874589 · Space group: R-3m (#166)

Basic Information

Formula
Mn(ZnCo)2
Alex-ID
agm005874589
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
61.33
ų
Cell a
4.8111
Å
Cell b
4.1137
Å
Cell c
4.1117
Å
α angle
59.89
°
β angle
64.87
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(ZnCo)2
Mn
1.00 · 20.0%
Zn
2.00 · 40.0%
Co
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
0.0090
eV/atom
Corrected total energy
-25.9284
eV
Raw total energy
-25.9284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.0959
Total magnetisation
5.1197
μB

Additional Information

Prototype ID

AB2C2_9_spg166

Decomposition

Mn3Co2 Zn11Co2 Co

Computed at

2023-08-03 22:52:36.053864

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: agm005874589).

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 agm005874589
data_agm005874589
_cell_length_a     4.81106
_cell_length_b     4.11368
_cell_length_c     4.11174
_cell_angle_alpha  59.89453
_cell_angle_beta   64.87439
_cell_angle_gamma  90.00957
_cell_volume       61.33224
_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 0.00000 0.50000 0.00000 1.00000
  Zn1 Zn 0.38088 0.29382 0.41281 1.00000
  Zn2 Zn 0.61912 0.70618 0.58719 1.00000
  Co1 Co 0.78983 0.09639 0.80659 1.00000
  Co2 Co 0.21017 0.90361 0.19341 1.00000
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