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MnZn

Alexandria ALEX

Alex-ID: agm004463264 · Space group: I4/mmm (#139)

Basic Information

Formula
MnZn
Alex-ID
agm004463264
Elements
2
Sites
16
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.48
ų
Cell a
7.1184
Å
Cell b
7.1184
Å
Cell c
4.2130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn
Mn
8.00 · 50.0%
Zn
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2631
eV/atom
Formation energy
0.2554
eV/atom
Corrected total energy
-79.4961
eV
Raw total energy
-79.4961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.4947
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB_2180_spg139

Decomposition

MnZn3 Mn

Computed at

2022-05-30 09:11:37.801804

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: agm004463264).

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 agm004463264
data_agm004463264
_cell_length_a     7.11841
_cell_length_b     7.11841
_cell_length_c     4.21296
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       213.47811
_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 0.15323 0.15323 0.00000 1.00000
  Mn2 Mn 0.15323 0.84677 0.00000 1.00000
  Mn3 Mn 0.84677 0.15323 0.00000 1.00000
  Mn4 Mn 0.84677 0.84677 0.00000 1.00000
  Mn5 Mn 0.65323 0.65323 0.50000 1.00000
  Mn6 Mn 0.65323 0.34677 0.50000 1.00000
  Mn7 Mn 0.34677 0.65323 0.50000 1.00000
  Mn8 Mn 0.34677 0.34677 0.50000 1.00000
  Zn1 Zn 0.78800 0.50000 0.00000 1.00000
  Zn2 Zn 0.21200 0.50000 0.00000 1.00000
  Zn3 Zn 0.50000 0.21200 0.00000 1.00000
  Zn4 Zn 0.50000 0.78800 0.00000 1.00000
  Zn5 Zn 0.28800 0.00000 0.50000 1.00000
  Zn6 Zn 0.71200 0.00000 0.50000 1.00000
  Zn7 Zn 0.00000 0.71200 0.50000 1.00000
  Zn8 Zn 0.00000 0.28800 0.50000 1.00000
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