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MnZn3

Alexandria ALEX

Alex-ID: agm005493447 · Space group: Pm-3n (#223)

Basic Information

Formula
MnZn3
Alex-ID
agm005493447
Elements
2
Sites
8
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
121.03
ų
Cell a
4.9465
Å
Cell b
4.9465
Å
Cell c
4.9465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn3
Mn
2.00 · 25.0%
Zn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1889
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-24.5898
eV
Raw total energy
-24.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1597
Total magnetisation
7.4252
μB

Additional Information

Prototype ID

AB3_16_spg223

Decomposition

MnZn3

Computed at

2023-03-19 02:19:51.657189

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: agm005493447).

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 agm005493447
data_agm005493447
_cell_length_a     4.94655
_cell_length_b     4.94655
_cell_length_c     4.94655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       121.03362
_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
  Mn2 Mn 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.25000 0.50000 1.00000
  Zn2 Zn 0.00000 0.75000 0.50000 1.00000
  Zn3 Zn 0.25000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.00000 0.25000 1.00000
  Zn5 Zn 0.50000 0.00000 0.75000 1.00000
  Zn6 Zn 0.75000 0.50000 0.00000 1.00000
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