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CaMg(SeO4)2

Alexandria ALEX

Alex-ID: agm004877451 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaMg(SeO4)2
Alex-ID
agm004877451
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
154.43
ų
Cell a
4.9725
Å
Cell b
4.9725
Å
Cell c
7.7621
Å
α angle
71.32
°
β angle
71.32
°
γ angle
60.00
°

Composition

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

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-1.8953
eV/atom
Corrected total energy
-72.9865
eV
Raw total energy
-67.3682
eV

Electronic Structure

Indirect band gap
3.3868
eV
Direct band gap
3.4605
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

MgSeO4 CaSeO4

Computed at

2023-01-04 09:02:56.156884

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: agm004877451).

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 agm004877451
data_agm004877451
_cell_length_a     4.97253
_cell_length_b     4.97253
_cell_length_c     7.76211
_cell_angle_alpha  71.31844
_cell_angle_beta   71.31844
_cell_angle_gamma  60.00000
_cell_volume       154.42684
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.25270 0.25270 0.24190 1.00000
  Se2 Se 0.74730 0.74730 0.75810 1.00000
  O1 O 0.17535 0.17535 0.47394 1.00000
  O2 O 0.59638 0.27673 0.17705 1.00000
  O3 O 0.82465 0.82465 0.52606 1.00000
  O4 O 0.94985 0.59638 0.17705 1.00000
  O5 O 0.05015 0.40362 0.82295 1.00000
  O6 O 0.27673 0.94985 0.17705 1.00000
  O7 O 0.72327 0.05015 0.82295 1.00000
  O8 O 0.40362 0.72327 0.82295 1.00000
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