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MgSeO5

Alexandria ALEX

Alex-ID: agm005227813 · Space group: C2/c (#15)

Basic Information

Formula
MgSeO5
Alex-ID
agm005227813
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
213.64
ų
Cell a
5.4196
Å
Cell b
5.4196
Å
Cell c
8.2048
Å
α angle
76.72
°
β angle
76.72
°
γ angle
106.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSeO5
Mg
2.00 · 14.3%
Se
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3065
eV/atom
Formation energy
-1.3266
eV/atom
Corrected total energy
-78.3249
eV
Raw total energy
-71.3020
eV

Electronic Structure

Indirect band gap
0.5925
eV
Direct band gap
0.7187
eV
DOS at Fermi level
-0.4477
Total magnetisation
4.1138
μB

Additional Information

Prototype ID

ABC5_221_spg15

Decomposition

MgSeO4 MgO8 Se2O5

Computed at

2023-05-06 19:59:28.575649

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: agm005227813).

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 agm005227813
data_agm005227813
_cell_length_a     5.41957
_cell_length_b     5.41957
_cell_length_c     8.20479
_cell_angle_alpha  76.71660
_cell_angle_beta   76.71660
_cell_angle_gamma  106.31151
_cell_volume       213.63581
_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 0.05607 0.94393 0.75000 1.00000
  Se2 Se 0.94393 0.05607 0.25000 1.00000
  O1 O 0.71442 0.28558 0.75000 1.00000
  O2 O 0.28558 0.71442 0.25000 1.00000
  O3 O 0.14330 0.81648 0.59039 1.00000
  O4 O 0.85670 0.18352 0.40961 1.00000
  O5 O 0.18352 0.85670 0.90961 1.00000
  O6 O 0.81648 0.14330 0.09039 1.00000
  O7 O 0.16735 0.28643 0.66505 1.00000
  O8 O 0.83265 0.71357 0.33495 1.00000
  O9 O 0.71357 0.83265 0.83495 1.00000
  O10 O 0.28643 0.16735 0.16505 1.00000
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