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Sr8MgSb4

Alexandria ALEX

Alex-ID: agm097864089 · Space group: Pm (#6)

Basic Information

Formula
Sr8MgSb4
Alex-ID
agm097864089
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
525.72
ų
Cell a
4.6634
Å
Cell b
9.5734
Å
Cell c
12.1237
Å
α angle
76.24
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8MgSb4
Sr
8.00 · 61.5%
Mg
1.00 · 7.7%
Sb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.6907
eV/atom
Corrected total energy
-40.5793
eV
Raw total energy
-40.5793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1015
eV
DOS at Fermi level
4.2288
Total magnetisation
0.1471
μB

Additional Information

Prototype ID

AB4C8_1728_spg6

Decomposition

SrMg2 Sr5Sb3 Sr

Computed at

2025-06-16 19:26:05

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: agm097864089).

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 agm097864089
data_agm097864089
_cell_length_a     4.66341
_cell_length_b     9.57344
_cell_length_c     12.12373
_cell_angle_alpha  76.23529
_cell_angle_beta   89.99958
_cell_angle_gamma  89.99029
_cell_volume       525.71807
_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 0.11513 0.31706 0.13206 1.00000
  Sr2 Sr 0.61546 0.70456 0.06390 1.00000
  Sr3 Sr 0.11556 0.62762 0.38522 1.00000
  Sr4 Sr 0.11526 0.00287 0.81767 1.00000
  Sr5 Sr 0.61521 0.97943 0.33071 1.00000
  Sr6 Sr 0.61551 0.24294 0.52899 1.00000
  Sr7 Sr 0.61556 0.39058 0.83601 1.00000
  Sr8 Sr 0.61571 0.72904 0.65984 1.00000
  Mg1 Mg 0.61492 0.07828 0.03144 1.00000
  Sb1 Sb 0.11511 0.92281 0.14802 1.00000
  Sb2 Sb 0.11555 0.62378 0.89703 1.00000
  Sb3 Sb 0.11551 0.41282 0.63697 1.00000
  Sb4 Sb 0.11550 0.96821 0.53215 1.00000
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