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Sr(MnSe)2

Alexandria ALEX

Alex-ID: agm002932971 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr(MnSe)2
Alex-ID
agm002932971
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
107.29
ų
Cell a
3.9972
Å
Cell b
3.9972
Å
Cell c
7.2857
Å
α angle
74.08
°
β angle
74.08
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(MnSe)2
Sr
1.00 · 20.0%
Mn
2.00 · 40.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3317
eV/atom
Formation energy
-0.6572
eV/atom
Corrected total energy
-30.2957
eV
Raw total energy
-30.2957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
2.8529
Total magnetisation
8.0003
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

MnSe Mn SrSe

Computed at

2017-06-24 22:04:33

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: agm002932971).

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 agm002932971
data_agm002932971
_cell_length_a     3.99721
_cell_length_b     3.99721
_cell_length_c     7.28569
_cell_angle_alpha  74.07855
_cell_angle_beta   74.07855
_cell_angle_gamma  90.00000
_cell_volume       107.29161
_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 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.37383 0.37383 0.25233 1.00000
  Se2 Se 0.62617 0.62617 0.74767 1.00000
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