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Sr(MnSb)2

Alexandria ALEX

Alex-ID: agm005407514 · Space group: P-3m1 (#164)

Basic Information

Formula
Sr(MnSb)2
Alex-ID
agm005407514
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
141.30
ų
Cell a
4.5477
Å
Cell b
4.5477
Å
Cell c
7.8893
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

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

Energy & Stability

Energy above hull
0.2071
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-29.2609
eV
Raw total energy
-29.2609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
3.9123
Total magnetisation
8.9604
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

Sr2Sb3 MnSb Mn

Computed at

2023-03-17 17:41:50.402762

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: agm005407514).

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 agm005407514
data_agm005407514
_cell_length_a     4.54765
_cell_length_b     4.54765
_cell_length_c     7.88932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       141.30095
_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 0.66667 0.33333 0.38057 1.00000
  Mn2 Mn 0.33333 0.66667 0.61943 1.00000
  Sb1 Sb 0.66667 0.33333 0.73186 1.00000
  Sb2 Sb 0.33333 0.66667 0.26814 1.00000
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