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SrMo2Se2O11

Alexandria ALEX

Alex-ID: agm019463587 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
SrMo2Se2O11
Alex-ID
agm019463587
Elements
4
Sites
32
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
501.28
ų
Cell a
8.8995
Å
Cell b
8.8995
Å
Cell c
7.8600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMo2Se2O11
Sr
2.00 · 6.3%
Mo
4.00 · 12.5%
Se
4.00 · 12.5%
O
22.00 · 68.8%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-1.9692
eV/atom
Corrected total energy
-232.7601
eV
Raw total energy
-203.1857
eV

Electronic Structure

Indirect band gap
2.5758
eV
Direct band gap
2.6210
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D11_8_spg36

Decomposition

SrMo2Se2O11

Computed at

2024-09-30 17:44:21.702417

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: agm019463587).

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 agm019463587
data_agm019463587
_cell_length_a     8.89953
_cell_length_b     8.89953
_cell_length_c     7.86001
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.36747
_cell_volume       501.27629
_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 0.74058 0.74058 0.34386 1.00000
  Sr2 Sr 0.25942 0.25942 0.84386 1.00000
  Mo1 Mo 0.11907 0.33651 0.33609 1.00000
  Mo2 Mo 0.88093 0.66349 0.83609 1.00000
  Mo3 Mo 0.33651 0.11907 0.33609 1.00000
  Mo4 Mo 0.66349 0.88093 0.83609 1.00000
  Se1 Se 0.38531 0.79130 0.19116 1.00000
  Se2 Se 0.20870 0.61469 0.69116 1.00000
  Se3 Se 0.79130 0.38531 0.19116 1.00000
  Se4 Se 0.61469 0.20870 0.69116 1.00000
  O1 O 0.89493 0.07484 0.86341 1.00000
  O2 O 0.30845 0.30845 0.41387 1.00000
  O3 O 0.13064 0.39987 0.60969 1.00000
  O4 O 0.64413 0.37208 0.34283 1.00000
  O5 O 0.39987 0.13064 0.60969 1.00000
  O6 O 0.16291 0.34251 0.11800 1.00000
  O7 O 0.65749 0.83709 0.61800 1.00000
  O8 O 0.60013 0.86936 0.10969 1.00000
  O9 O 0.01491 0.54169 0.82375 1.00000
  O10 O 0.86936 0.60013 0.10969 1.00000
  O11 O 0.10507 0.92516 0.36341 1.00000
  O12 O 0.45831 0.98509 0.32375 1.00000
  O13 O 0.37208 0.64413 0.34283 1.00000
  O14 O 0.92516 0.10507 0.36341 1.00000
  O15 O 0.83709 0.65749 0.61800 1.00000
  O16 O 0.69155 0.69155 0.91387 1.00000
  O17 O 0.35587 0.62792 0.84283 1.00000
  O18 O 0.62792 0.35587 0.84283 1.00000
  O19 O 0.98509 0.45831 0.32375 1.00000
  O20 O 0.34251 0.16291 0.11800 1.00000
  O21 O 0.54169 0.01491 0.82375 1.00000
  O22 O 0.07484 0.89493 0.86341 1.00000
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