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MgSeO8

Alexandria ALEX

Alex-ID: agm024336201 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
MgSeO8
Alex-ID
agm024336201
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
279.10
ų
Cell a
5.5878
Å
Cell b
5.5878
Å
Cell c
9.0714
Å
α angle
88.66
°
β angle
91.34
°
γ angle
99.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSeO8
Mg
2.00 · 10.0%
Se
2.00 · 10.0%
O
16.00 · 80.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2243
eV/atom
Corrected total energy
-113.9870
eV
Raw total energy
-102.7504
eV

Electronic Structure

Indirect band gap
0.6124
eV
Direct band gap
0.6537
eV
DOS at Fermi level
-0.4803
Total magnetisation
4.1371
μB

Additional Information

Prototype ID

ABC8_39_spg15

Decomposition

MgSeO8

Computed at

2024-12-29 01:40:58

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: agm024336201).

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 agm024336201
data_agm024336201
_cell_length_a     5.58779
_cell_length_b     5.58779
_cell_length_c     9.07142
_cell_angle_alpha  88.65936
_cell_angle_beta   91.34064
_cell_angle_gamma  99.65223
_cell_volume       279.10022
_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 0.50000 1.00000
  Mg2 Mg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00140 0.00140 0.25000 1.00000
  Se2 Se 0.99860 0.99860 0.75000 1.00000
  O1 O 0.93575 0.78817 0.62116 1.00000
  O2 O 0.78817 0.93575 0.87884 1.00000
  O3 O 0.06425 0.21183 0.37884 1.00000
  O4 O 0.21183 0.06425 0.12116 1.00000
  O5 O 0.00805 0.72155 0.31736 1.00000
  O6 O 0.72155 0.00805 0.18264 1.00000
  O7 O 0.99195 0.27845 0.68264 1.00000
  O8 O 0.27845 0.99195 0.81736 1.00000
  O9 O 0.60234 0.32020 0.45262 1.00000
  O10 O 0.32020 0.60234 0.04738 1.00000
  O11 O 0.39766 0.67980 0.54738 1.00000
  O12 O 0.67980 0.39766 0.95262 1.00000
  O13 O 0.51117 0.16271 0.54197 1.00000
  O14 O 0.16271 0.51117 0.95803 1.00000
  O15 O 0.48883 0.83729 0.45803 1.00000
  O16 O 0.83729 0.48883 0.04197 1.00000
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