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SrMn2

Alexandria ALEX

Alex-ID: agm005462952 · Space group: I4/mcm (#140)

Basic Information

Formula
SrMn2
Alex-ID
agm005462952
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
137.26
ų
Cell a
6.4803
Å
Cell b
6.4803
Å
Cell c
6.4803
Å
α angle
134.28
°
β angle
134.28
°
γ angle
66.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMn2
Sr
2.00 · 33.3%
Mn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6303
eV/atom
Formation energy
0.6303
eV/atom
Corrected total energy
-36.2755
eV
Raw total energy
-36.2755
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
5.5336
Total magnetisation
12.2711
μB

Additional Information

Prototype ID

AB2_285_spg140

Decomposition

Mn Sr

Computed at

2023-03-21 13:24:10.319538

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: agm005462952).

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 agm005462952
data_agm005462952
_cell_length_a     6.48034
_cell_length_b     6.48034
_cell_length_c     6.48034
_cell_angle_alpha  134.28272
_cell_angle_beta   134.28272
_cell_angle_gamma  66.64675
_cell_volume       137.25642
_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 0.75000 0.75000 0.00000 1.00000
  Sr2 Sr 0.25000 0.25000 0.00000 1.00000
  Mn1 Mn 0.17521 0.67521 0.85043 1.00000
  Mn2 Mn 0.82479 0.32479 0.14957 1.00000
  Mn3 Mn 0.67521 0.82479 0.50000 1.00000
  Mn4 Mn 0.32479 0.17521 0.50000 1.00000
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