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MgSO8

Alexandria ALEX

Alex-ID: agm005259396 · Space group: C2/c (#15)

Basic Information

Formula
MgSO8
Alex-ID
agm005259396
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
245.79
ų
Cell a
5.3579
Å
Cell b
5.3579
Å
Cell c
8.9406
Å
α angle
87.92
°
β angle
87.92
°
γ angle
73.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSO8
Mg
2.00 · 10.0%
S
2.00 · 10.0%
O
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.6408
eV/atom
Corrected total energy
-123.5916
eV
Raw total energy
-111.0281
eV

Electronic Structure

Indirect band gap
0.6400
eV
Direct band gap
0.7544
eV
DOS at Fermi level
-0.4904
Total magnetisation
4.0235
μB

Additional Information

Prototype ID

ABC8_39_spg15

Decomposition

MgSO4 MgO8 SO12

Computed at

2023-05-08 14:28:55.946208

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: agm005259396).

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 agm005259396
data_agm005259396
_cell_length_a     5.35795
_cell_length_b     5.35795
_cell_length_c     8.94059
_cell_angle_alpha  87.91551
_cell_angle_beta   87.91551
_cell_angle_gamma  73.46266
_cell_volume       245.79255
_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 0.00000 0.50000 0.00000 1.00000
  Mg2 Mg 0.50000 0.00000 0.50000 1.00000
  S1 S 0.96273 0.03727 0.75000 1.00000
  S2 S 0.03727 0.96273 0.25000 1.00000
  O1 O 0.07248 0.72380 0.16261 1.00000
  O2 O 0.27620 0.92752 0.33739 1.00000
  O3 O 0.92752 0.27620 0.83739 1.00000
  O4 O 0.72380 0.07248 0.66261 1.00000
  O5 O 0.99814 0.80345 0.84993 1.00000
  O6 O 0.19655 0.00186 0.65007 1.00000
  O7 O 0.00186 0.19655 0.15007 1.00000
  O8 O 0.80345 0.99814 0.34993 1.00000
  O9 O 0.42000 0.23212 0.96288 1.00000
  O10 O 0.76788 0.58000 0.53712 1.00000
  O11 O 0.58000 0.76788 0.03712 1.00000
  O12 O 0.23212 0.42000 0.46288 1.00000
  O13 O 0.53606 0.16753 0.08151 1.00000
  O14 O 0.83247 0.46394 0.41849 1.00000
  O15 O 0.46394 0.83247 0.91849 1.00000
  O16 O 0.16753 0.53606 0.58151 1.00000
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