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MnZnNi3

Alexandria ALEX

Alex-ID: agm005809146 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
MnZnNi3
Alex-ID
agm005809146
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
239.25
ų
Cell a
4.9656
Å
Cell b
6.4673
Å
Cell c
8.5052
Å
α angle
118.84
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnNi3
Mn
4.00 · 20.0%
Zn
4.00 · 20.0%
Ni
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0983
eV/atom
Formation energy
-0.0729
eV/atom
Corrected total energy
-112.6563
eV
Raw total energy
-112.6563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
15.8644
Total magnetisation
18.0880
μB

Additional Information

Prototype ID

ABC3_4877_spg14

Decomposition

Mn3Ni5 ZnNi MnNi3

Computed at

2023-07-04 20:09:23.356356

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: agm005809146).

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 agm005809146
data_agm005809146
_cell_length_a     4.96556
_cell_length_b     6.46726
_cell_length_c     8.50523
_cell_angle_alpha  118.84484
_cell_angle_beta   90.00035
_cell_angle_gamma  89.99891
_cell_volume       239.24571
_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 0.75517 0.64163 0.45254 1.00000
  Mn2 Mn 0.24483 0.35837 0.54746 1.00000
  Mn3 Mn 0.25517 0.85837 0.04746 1.00000
  Mn4 Mn 0.74483 0.14163 0.95254 1.00000
  Zn1 Zn 0.03815 0.54641 0.15570 1.00000
  Zn2 Zn 0.96185 0.45359 0.84430 1.00000
  Zn3 Zn 0.53816 0.95359 0.34430 1.00000
  Zn4 Zn 0.46184 0.04641 0.65570 1.00000
  Ni1 Ni 0.98306 0.24577 0.24933 1.00000
  Ni2 Ni 0.01694 0.75423 0.75067 1.00000
  Ni3 Ni 0.48307 0.25423 0.25067 1.00000
  Ni4 Ni 0.51693 0.74577 0.74933 1.00000
  Ni5 Ni 0.25523 0.66110 0.44879 1.00000
  Ni6 Ni 0.74477 0.33890 0.55121 1.00000
  Ni7 Ni 0.75524 0.83891 0.05121 1.00000
  Ni8 Ni 0.24476 0.16109 0.94879 1.00000
  Ni9 Ni 0.96523 0.03956 0.64918 1.00000
  Ni10 Ni 0.03477 0.96044 0.35082 1.00000
  Ni11 Ni 0.46524 0.46044 0.85082 1.00000
  Ni12 Ni 0.53476 0.53956 0.14918 1.00000
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