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SrMg(SeO4)2

Alexandria ALEX

Alex-ID: agm019552172 · Space group: C2/m (#12)

Basic Information

Formula
SrMg(SeO4)2
Alex-ID
agm019552172
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.71
ų
Cell a
5.1008
Å
Cell b
5.1008
Å
Cell c
7.6053
Å
α angle
87.76
°
β angle
92.24
°
γ angle
113.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg(SeO4)2
Sr
1.00 · 8.3%
Mg
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.0092
eV/atom
Corrected total energy
-74.0408
eV
Raw total energy
-68.4225
eV

Electronic Structure

Indirect band gap
3.2916
eV
Direct band gap
3.2916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_25_spg164

Decomposition

MgSeO4 SrSeO4

Computed at

2024-12-01 10:32:35.746955

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: agm019552172).

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 agm019552172
data_agm019552172
_cell_length_a     5.10080
_cell_length_b     5.10080
_cell_length_c     7.60526
_cell_angle_alpha  87.75956
_cell_angle_beta   92.24044
_cell_angle_gamma  113.90098
_cell_volume       180.70946
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.63585 0.36415 0.78078 1.00000
  Se2 Se 0.36415 0.63585 0.21922 1.00000
  O1 O 0.23040 0.27527 0.20978 1.00000
  O2 O 0.76429 0.23571 0.94884 1.00000
  O3 O 0.70885 0.29115 0.58105 1.00000
  O4 O 0.29115 0.70885 0.41895 1.00000
  O5 O 0.23571 0.76429 0.05116 1.00000
  O6 O 0.72473 0.76960 0.20978 1.00000
  O7 O 0.27527 0.23040 0.79022 1.00000
  O8 O 0.76960 0.72473 0.79022 1.00000
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