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Ca2MgSi2Se6O

Alexandria ALEX

Alex-ID: agm011122159 · Space group: P-42_1m (#113)

Alexandria Database API

Basic Information

Formula
Ca2MgSi2Se6O
Alex-ID
agm011122159
Elements
5
Sites
24
Space group
P-42_1m (#113)
Crystal system
tetragonal
Volume
604.85
ų
Cell a
9.7209
Å
Cell b
9.7209
Å
Cell c
6.4008
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2MgSi2Se6O
Ca
4.00 · 16.7%
Mg
2.00 · 8.3%
Si
4.00 · 16.7%
Se
12.00 · 50.0%
O
2.00 · 8.3%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-1.4195
eV/atom
Corrected total energy
-118.7620
eV
Raw total energy
-117.3574
eV

Electronic Structure

Indirect band gap
2.4867
eV
Direct band gap
2.5103
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E6_12_spg113

Decomposition

Mg2SiSe4 SiSe2 CaSe SiO2

Computed at

2025-03-02 00:31:46

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: agm011122159).

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 agm011122159
data_agm011122159
_cell_length_a     9.72091
_cell_length_b     9.72091
_cell_length_c     6.40083
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       604.85327
_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 0.16018 0.33982 0.03437 1.00000
  Ca2 Ca 0.33982 0.83982 0.96563 1.00000
  Ca3 Ca 0.66018 0.16018 0.96563 1.00000
  Ca4 Ca 0.83982 0.66018 0.03437 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.38362 0.11638 0.40629 1.00000
  Si2 Si 0.61638 0.88362 0.40629 1.00000
  Si3 Si 0.11638 0.61638 0.59371 1.00000
  Si4 Si 0.88362 0.38362 0.59371 1.00000
  Se1 Se 0.68717 0.44588 0.76972 1.00000
  Se2 Se 0.31283 0.55412 0.76972 1.00000
  Se3 Se 0.55412 0.68717 0.23028 1.00000
  Se4 Se 0.44588 0.31283 0.23028 1.00000
  Se5 Se 0.94588 0.18717 0.76972 1.00000
  Se6 Se 0.18717 0.05412 0.23028 1.00000
  Se7 Se 0.81283 0.94588 0.23028 1.00000
  Se8 Se 0.05412 0.81283 0.76972 1.00000
  Se9 Se 0.63468 0.86532 0.75459 1.00000
  Se10 Se 0.86532 0.36532 0.24541 1.00000
  Se11 Se 0.13468 0.63468 0.24541 1.00000
  Se12 Se 0.36532 0.13468 0.75459 1.00000
  O1 O 0.50000 0.00000 0.32429 1.00000
  O2 O 0.00000 0.50000 0.67571 1.00000
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