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MnZn4Ni3

Alexandria ALEX

Alex-ID: agm005989613 · Space group: Immm (#71)

Basic Information

Formula
MnZn4Ni3
Alex-ID
agm005989613
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
101.48
ų
Cell a
3.4418
Å
Cell b
3.7910
Å
Cell c
8.1890
Å
α angle
76.59
°
β angle
102.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn4Ni3
Ni
3.00 · 37.5%
Zn
4.00 · 50.0%
Mn
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-0.1469
eV/atom
Corrected total energy
-32.8095
eV
Raw total energy
-32.8095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
2.6127
Total magnetisation
4.3470
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Zn53Ni16 ZnNi Mn

Computed at

2023-09-30 08:37:40.089678

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: agm005989613).

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 agm005989613
data_agm005989613
_cell_length_a     3.44182
_cell_length_b     3.79098
_cell_length_c     8.18902
_cell_angle_alpha  76.59208
_cell_angle_beta   102.13105
_cell_angle_gamma  90.00000
_cell_volume       101.48251
_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
  Ni1 Ni 0.00000 0.50000 0.00000 1.00000
  Ni2 Ni 0.87681 0.12359 0.75362 1.00000
  Ni3 Ni 0.12319 0.87641 0.24638 1.00000
  Zn1 Zn 0.61943 0.38020 0.23885 1.00000
  Zn2 Zn 0.38057 0.61980 0.76115 1.00000
  Zn3 Zn 0.25115 0.24903 0.50231 1.00000
  Zn4 Zn 0.74885 0.75097 0.49769 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
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