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SrMnBi2

Alexandria ALEX

Alex-ID: agm005490430 · Space group: I4/mmm (#139)

Basic Information

Formula
SrMnBi2
Alex-ID
agm005490430
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.69
ų
Cell a
11.7804
Å
Cell b
11.7804
Å
Cell c
11.7804
Å
α angle
157.33
°
β angle
157.33
°
γ angle
32.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMnBi2
Sr
2.00 · 25.0%
Mn
2.00 · 25.0%
Bi
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1820
eV/atom
Formation energy
-0.2611
eV/atom
Corrected total energy
-39.3305
eV
Raw total energy
-39.3305
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
6.9361
Total magnetisation
8.2648
μB

Additional Information

Prototype ID

ABC2_173_spg42

Decomposition

Mn SrBi2

Computed at

2023-03-19 02:34:44.816337

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: agm005490430).

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 agm005490430
data_agm005490430
_cell_length_a     11.78044
_cell_length_b     11.78044
_cell_length_c     11.78044
_cell_angle_alpha  157.32857
_cell_angle_beta   157.32857
_cell_angle_gamma  32.27866
_cell_volume       242.69452
_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 0.11983 0.11983 0.00000 1.00000
  Sr2 Sr 0.88017 0.88017 0.00000 1.00000
  Mn1 Mn 0.75000 0.25000 0.50000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.50000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.50000 1.00000
  Bi3 Bi 0.32399 0.32399 0.00000 1.00000
  Bi4 Bi 0.67601 0.67601 0.00000 1.00000
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