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Mn3Zn5

Alexandria ALEX

Alex-ID: agm005519087 · Space group: C2/c (#15)

Basic Information

Formula
Mn3Zn5
Alex-ID
agm005519087
Elements
2
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
224.49
ų
Cell a
6.9747
Å
Cell b
7.1561
Å
Cell c
7.1397
Å
α angle
97.40
°
β angle
99.38
°
γ angle
136.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Zn5
Zn
10.00 · 62.5%
Mn
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
0.0726
eV/atom
Corrected total energy
-66.6377
eV
Raw total energy
-66.6377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.2012
Total magnetisation
18.9050
μB

Additional Information

Prototype ID

A3B5_579_spg2

Decomposition

MnZn3 Mn

Computed at

2023-07-23 09:50:12

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: agm005519087).

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 agm005519087
data_agm005519087
_cell_length_a     6.97471
_cell_length_b     7.15612
_cell_length_c     7.13971
_cell_angle_alpha  97.39926
_cell_angle_beta   99.38349
_cell_angle_gamma  136.68734
_cell_volume       224.48882
_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
  Zn1 Zn 0.24939 0.71138 0.46081 1.00000
  Zn2 Zn 0.74981 0.28863 0.53918 1.00000
  Zn3 Zn 0.74398 0.03930 0.80062 1.00000
  Zn4 Zn 0.25519 0.96070 0.19938 1.00000
  Zn5 Zn 0.75556 0.55659 0.29580 1.00000
  Zn6 Zn 0.24363 0.44343 0.70421 1.00000
  Zn7 Zn 0.73562 0.40939 0.91589 1.00000
  Zn8 Zn 0.26358 0.59062 0.08411 1.00000
  Zn9 Zn 0.23589 0.32038 0.32597 1.00000
  Zn10 Zn 0.76329 0.67964 0.67404 1.00000
  Mn1 Mn 0.74954 0.79549 0.04571 1.00000
  Mn2 Mn 0.24964 0.20452 0.95429 1.00000
  Mn3 Mn 0.25952 0.09219 0.58094 1.00000
  Mn4 Mn 0.73968 0.90783 0.41906 1.00000
  Mn5 Mn 0.23946 0.82139 0.83182 1.00000
  Mn6 Mn 0.75972 0.17863 0.16817 1.00000
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