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MnZn2Ni3

Alexandria ALEX

Alex-ID: agm034802428 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
MnZn2Ni3
Alex-ID
agm034802428
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
72.84
ų
Cell a
6.0163
Å
Cell b
6.0163
Å
Cell c
3.3361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
142.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn2Ni3
Mn
1.00 · 16.7%
Zn
2.00 · 33.3%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0161
eV/atom
Formation energy
-0.1823
eV/atom
Corrected total energy
-30.1714
eV
Raw total energy
-30.1714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
2.4760
Total magnetisation
4.3396
μB

Additional Information

Prototype ID

AB2C3_27_spg6

Decomposition

Mn3Ni5 ZnNi Mn

Computed at

2025-04-13 16:45:44

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: agm034802428).

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 agm034802428
data_agm034802428
_cell_length_a     6.01625
_cell_length_b     6.01625
_cell_length_c     3.33606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.89588
_cell_volume       72.84402
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.66571 0.33429 0.00000 1.00000
  Zn2 Zn 0.33429 0.66571 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.16568 0.83432 0.50000 1.00000
  Ni3 Ni 0.83432 0.16568 0.50000 1.00000
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