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SrMn5

Alexandria ALEX

Alex-ID: agm005462960 · Space group: P6/mmm (#191)

Basic Information

Formula
SrMn5
Alex-ID
agm005462960
Elements
2
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
106.23
ų
Cell a
4.1049
Å
Cell b
4.1049
Å
Cell c
7.2856
Å
α angle
90.08
°
β angle
90.08
°
γ angle
59.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn5
Sr
1.00 · 16.7%
Mn
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
0.3005
eV/atom
Corrected total energy
-45.7341
eV
Raw total energy
-45.7341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0622
eV
DOS at Fermi level
4.7608
Total magnetisation
-2.5060
μB

Additional Information

Prototype ID

AB5_526_spg191

Decomposition

Mn Sr

Computed at

2023-03-21 14:37:02.660148

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: agm005462960).

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 agm005462960
data_agm005462960
_cell_length_a     4.10493
_cell_length_b     4.10493
_cell_length_c     7.28558
_cell_angle_alpha  90.07839
_cell_angle_beta   90.07839
_cell_angle_gamma  59.91522
_cell_volume       106.22674
_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 0.50000 0.50000 0.50000 1.00000
  Mn1 Mn 0.16645 0.16645 0.84422 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Mn3 Mn 0.83355 0.83355 0.15578 1.00000
  Mn4 Mn 0.83312 0.83312 0.83704 1.00000
  Mn5 Mn 0.16688 0.16688 0.16296 1.00000
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