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Zr2MnSn2

Alexandria ALEX

Alex-ID: agm002933239 · Space group: I4/mmm (#139)

Basic Information

Formula
Zr2MnSn2
Alex-ID
agm002933239
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
123.05
ų
Cell a
4.2501
Å
Cell b
4.2501
Å
Cell c
7.4458
Å
α angle
73.42
°
β angle
73.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2MnSn2
Mn
1.00 · 20.0%
Sn
2.00 · 40.0%
Zr
2.00 · 40.0%

Energy & Stability

Energy above hull
0.7414
eV/atom
Formation energy
0.2975
eV/atom
Corrected total energy
-32.7839
eV
Raw total energy
-32.7839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8155
Total magnetisation
3.3559
μB

Additional Information

Prototype ID

AB2C2_582_spg139

Decomposition

Zr5Sn4 Mn ZrSn2

Computed at

2023-03-26 07:23:00.210163

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: agm002933239).

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 agm002933239
data_agm002933239
_cell_length_a     4.25008
_cell_length_b     4.25008
_cell_length_c     7.44582
_cell_angle_alpha  73.41722
_cell_angle_beta   73.41722
_cell_angle_gamma  90.00000
_cell_volume       123.05333
_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
  Sn1 Sn 0.40149 0.40149 0.19702 1.00000
  Sn2 Sn 0.59851 0.59851 0.80298 1.00000
  Zr1 Zr 0.75000 0.25000 0.50000 1.00000
  Zr2 Zr 0.25000 0.75000 0.50000 1.00000
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