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Sr8Mg4S

Alexandria ALEX

Alex-ID: agm097475152 · Space group: Pm (#6)

Basic Information

Formula
Sr8Mg4S
Alex-ID
agm097475152
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
543.37
ų
Cell a
4.1869
Å
Cell b
12.2701
Å
Cell c
12.2070
Å
α angle
60.05
°
β angle
90.01
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Mg4S
Sr
8.00 · 61.5%
Mg
4.00 · 30.8%
S
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1991
eV/atom
Formation energy
-0.2276
eV/atom
Corrected total energy
-26.9801
eV
Raw total energy
-26.3166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
15.4755
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB4C8_1504_spg8

Decomposition

SrMg2 Sr SrS

Computed at

2025-06-16 17:50:01

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: agm097475152).

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 agm097475152
data_agm097475152
_cell_length_a     4.18687
_cell_length_b     12.27010
_cell_length_c     12.20696
_cell_angle_alpha  60.04971
_cell_angle_beta   90.01194
_cell_angle_gamma  90.02053
_cell_volume       543.36638
_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 0.30732 0.17155 0.16999 1.00000
  Sr2 Sr 0.30716 0.66856 0.15446 1.00000
  Sr3 Sr 0.30689 0.68616 0.68040 1.00000
  Sr4 Sr 0.30750 0.15409 0.68002 1.00000
  Sr5 Sr 0.80736 0.80261 0.35923 1.00000
  Sr6 Sr 0.80780 0.34709 0.35405 1.00000
  Sr7 Sr 0.80722 0.36631 0.79992 1.00000
  Sr8 Sr 0.80769 0.83944 0.83899 1.00000
  Mg1 Mg 0.80915 0.02237 0.01133 1.00000
  Mg2 Mg 0.80451 0.50074 0.00744 1.00000
  Mg3 Mg 0.30988 0.50575 0.50429 1.00000
  Mg4 Mg 0.80953 0.00555 0.50099 1.00000
  S1 S 0.30798 0.92978 0.93891 1.00000
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