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Mn2Zn7Sn3

Alexandria ALEX

Alex-ID: agm024308456 · Space group: R-3m (#166)

Basic Information

Formula
Mn2Zn7Sn3
Alex-ID
agm024308456
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.29
ų
Cell a
10.4935
Å
Cell b
10.4935
Å
Cell c
10.4935
Å
α angle
27.62
°
β angle
27.62
°
γ angle
27.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Zn7Sn3
Mn
2.00 · 16.7%
Zn
7.00 · 58.3%
Sn
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1207
eV/atom
Formation energy
0.1130
eV/atom
Corrected total energy
-37.9397
eV
Raw total energy
-37.9397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3659
Total magnetisation
6.4236
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

MnZn3 Sn Zn

Computed at

2025-05-17 02:11:57

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: agm024308456).

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 agm024308456
data_agm024308456
_cell_length_a     10.49352
_cell_length_b     10.49352
_cell_length_c     10.49352
_cell_angle_alpha  27.62371
_cell_angle_beta   27.62371
_cell_angle_gamma  27.62371
_cell_volume       219.29147
_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 0.33286 0.33286 0.33286 1.00000
  Mn2 Mn 0.66714 0.66714 0.66714 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.07597 0.57471 0.57471 1.00000
  Zn3 Zn 0.57471 0.57471 0.07597 1.00000
  Zn4 Zn 0.57471 0.07597 0.57471 1.00000
  Zn5 Zn 0.92403 0.42529 0.42529 1.00000
  Zn6 Zn 0.42529 0.92403 0.42529 1.00000
  Zn7 Zn 0.42529 0.42529 0.92403 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.13402 0.13402 0.13402 1.00000
  Sn3 Sn 0.86598 0.86598 0.86598 1.00000
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