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SrMn5

Alexandria ALEX

Alex-ID: agm005482908 · Space group: F-43m (#216)

Basic Information

Formula
SrMn5
Alex-ID
agm005482908
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
95.02
ų
Cell a
5.1220
Å
Cell b
5.1220
Å
Cell c
5.1220
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.6432
eV/atom
Formation energy
0.6432
eV/atom
Corrected total energy
-43.6781
eV
Raw total energy
-43.6781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4057
Total magnetisation
-5.2238
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

Mn Sr

Computed at

2023-03-21 13:47:16.614419

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: agm005482908).

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 agm005482908
data_agm005482908
_cell_length_a     5.12200
_cell_length_b     5.12200
_cell_length_c     5.12200
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       95.01746
_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 0.25000 0.25000 0.25000 1.00000
  Mn2 Mn 0.62376 0.62376 0.62376 1.00000
  Mn3 Mn 0.62376 0.62376 0.12872 1.00000
  Mn4 Mn 0.12872 0.62376 0.62376 1.00000
  Mn5 Mn 0.62376 0.12872 0.62376 1.00000
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