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MgSO9

Alexandria ALEX

Alex-ID: agm005508555 · Space group: P1 (#1)

Basic Information

Formula
MgSO9
Alex-ID
agm005508555
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
197.63
ų
Cell a
5.3287
Å
Cell b
5.7755
Å
Cell c
7.7204
Å
α angle
103.26
°
β angle
90.24
°
γ angle
120.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSO9
Mg
1.00 · 9.1%
S
1.00 · 9.1%
O
9.00 · 81.8%

Energy & Stability

Energy above hull
0.0642
eV/atom
Formation energy
-1.4705
eV/atom
Corrected total energy
-66.5213
eV
Raw total energy
-59.5373
eV

Electronic Structure

Indirect band gap
1.4884
eV
Direct band gap
1.5007
eV
DOS at Fermi level
-0.0002
Total magnetisation
3.9385
μB

Additional Information

Prototype ID

ABC9_53_spg1

Decomposition

MgSO4 MgO8 SO12

Computed at

2023-03-15 13:41:44.625323

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: agm005508555).

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 agm005508555
data_agm005508555
_cell_length_a     5.32869
_cell_length_b     5.77551
_cell_length_c     7.72045
_cell_angle_alpha  103.25838
_cell_angle_beta   90.23661
_cell_angle_gamma  120.30446
_cell_volume       197.62784
_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
  Mg1 Mg 0.16959 0.30774 0.07512 1.00000
  S1 S 0.42744 0.96406 0.04892 1.00000
  O1 O 0.26092 0.02125 0.93036 1.00000
  O2 O 0.42148 0.34223 0.27763 1.00000
  O3 O 0.74132 0.11733 0.03543 1.00000
  O4 O 0.60397 0.48536 0.71983 1.00000
  O5 O 0.77462 0.40853 0.66739 1.00000
  O6 O 0.81233 0.93115 0.41848 1.00000
  O7 O 0.37214 0.05717 0.24832 1.00000
  O8 O 0.31318 0.66717 0.02219 1.00000
  O9 O 0.96443 0.97520 0.55633 1.00000
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