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SrMnSn

Alexandria ALEX

Alex-ID: agm002162863 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SrMnSn
Alex-ID
agm002162863
Elements
3
Sites
6
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
172.85
ų
Cell a
4.8146
Å
Cell b
4.8146
Å
Cell c
8.6103
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnSn
Sr
2.00 · 33.3%
Mn
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3169
eV/atom
Formation energy
-0.1361
eV/atom
Corrected total energy
-30.5405
eV
Raw total energy
-30.5405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
3.6065
Total magnetisation
9.2479
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

Mn SrSn

Computed at

2018-12-28 18:27:50

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: agm002162863).

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 agm002162863
data_agm002162863
_cell_length_a     4.81456
_cell_length_b     4.81456
_cell_length_c     8.61033
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       172.84775
_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
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  Sr2 Sr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.66667 0.33333 0.25000 1.00000
  Mn2 Mn 0.33333 0.66667 0.75000 1.00000
  Sn1 Sn 0.66667 0.33333 0.75000 1.00000
  Sn2 Sn 0.33333 0.66667 0.25000 1.00000
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