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Mn2Al3Zn2

Alexandria ALEX

Alex-ID: agm010073256 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Al3Zn2
Alex-ID
agm010073256
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.97
ų
Cell a
4.8427
Å
Cell b
4.8427
Å
Cell c
5.9774
Å
α angle
83.99
°
β angle
83.99
°
γ angle
44.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Al3Zn2
Mn
2.00 · 28.6%
Al
3.00 · 42.9%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0710
eV/atom
Formation energy
-0.1196
eV/atom
Corrected total energy
-32.9697
eV
Raw total energy
-32.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.1972
Total magnetisation
4.2204
μB

Additional Information

Prototype ID

A2B2C3_552_spg12

Decomposition

MnAl Mn4Al11 Zn

Computed at

2024-03-10 00:48:02.652338

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: agm010073256).

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 agm010073256
data_agm010073256
_cell_length_a     4.84268
_cell_length_b     4.84268
_cell_length_c     5.97737
_cell_angle_alpha  83.99101
_cell_angle_beta   83.99101
_cell_angle_gamma  44.12611
_cell_volume       96.97310
_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 0.93432 0.93432 0.71386 1.00000
  Mn2 Mn 0.06568 0.06568 0.28614 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.63880 0.63880 0.56677 1.00000
  Al3 Al 0.36120 0.36120 0.43323 1.00000
  Zn1 Zn 0.78238 0.78238 0.14609 1.00000
  Zn2 Zn 0.21762 0.21762 0.85391 1.00000
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