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Mg3SO9

Alexandria ALEX

Alex-ID: agm005272835 · Space group: P1 (#1)

Basic Information

Formula
Mg3SO9
Alex-ID
agm005272835
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
159.74
ų
Cell a
7.1457
Å
Cell b
4.4264
Å
Cell c
6.5553
Å
α angle
69.46
°
β angle
123.24
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3SO9
Mg
3.00 · 23.1%
S
1.00 · 7.7%
O
9.00 · 69.2%

Energy & Stability

Energy above hull
0.4317
eV/atom
Formation energy
-1.7645
eV/atom
Corrected total energy
-76.4736
eV
Raw total energy
-69.4895
eV

Electronic Structure

Indirect band gap
2.5340
eV
Direct band gap
2.5374
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_625_spg1

Decomposition

MgSO4 MgO8 MgO

Computed at

2024-10-09 09:51:02

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: agm005272835).

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 agm005272835
data_agm005272835
_cell_length_a     7.14566
_cell_length_b     4.42642
_cell_length_c     6.55532
_cell_angle_alpha  69.46490
_cell_angle_beta   123.24374
_cell_angle_gamma  109.47126
_cell_volume       159.73701
_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 0.64654 0.04701 0.14095 1.00000
  Mg2 Mg 0.57100 0.68976 0.73082 1.00000
  Mg3 Mg 0.08930 0.50783 0.69400 1.00000
  S1 S 0.09151 0.72326 0.15869 1.00000
  O1 O 0.98719 0.40015 0.96798 1.00000
  O2 O 0.63954 0.01929 0.46427 1.00000
  O3 O 0.41389 0.72887 0.90565 1.00000
  O4 O 0.85815 0.70718 0.10772 1.00000
  O5 O 0.22300 0.56990 0.43304 1.00000
  O6 O 0.93619 0.90684 0.47245 1.00000
  O7 O 0.88806 0.03535 0.61276 1.00000
  O8 O 0.39820 0.36175 0.93313 1.00000
  O9 O 0.74167 0.30282 0.86279 1.00000
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