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Cr(Se3O4)2

Alexandria ALEX

Alex-ID: agm072862091 · Space group: P-1 (#2)

Basic Information

Formula
Cr(Se3O4)2
Alex-ID
agm072862091
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
281.50
ų
Cell a
5.3729
Å
Cell b
6.2256
Å
Cell c
8.7555
Å
α angle
82.31
°
β angle
91.02
°
γ angle
104.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(Se3O4)2
Cr
1.00 · 6.7%
Se
6.00 · 40.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
-1.0599
eV/atom
Corrected total energy
-86.1314
eV
Raw total energy
-78.5001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
3.5071
Total magnetisation
2.8746
μB

Additional Information

Prototype ID

AB6C8_321_spg148

Decomposition

Cr2(Se2O5)3 SeO2 Se

Computed at

2024-10-07 03:42:36.679973

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: agm072862091).

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 agm072862091
data_agm072862091
_cell_length_a     5.37285
_cell_length_b     6.22564
_cell_length_c     8.75547
_cell_angle_alpha  82.30528
_cell_angle_beta   91.01911
_cell_angle_gamma  104.05913
_cell_volume       281.50187
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.03542 0.73353 0.51033 1.00000
  Se2 Se 0.25458 0.23898 0.30318 1.00000
  Se3 Se 0.41160 0.71290 0.09734 1.00000
  Se4 Se 0.96458 0.26647 0.48967 1.00000
  Se5 Se 0.74542 0.76102 0.69682 1.00000
  Se6 Se 0.58840 0.28710 0.90266 1.00000
  O1 O 0.88019 0.73997 0.87934 1.00000
  O2 O 0.11981 0.26003 0.12066 1.00000
  O3 O 0.55090 0.46510 0.72246 1.00000
  O4 O 0.32896 0.07562 0.87171 1.00000
  O5 O 0.83902 0.19215 0.84314 1.00000
  O6 O 0.44910 0.53490 0.27754 1.00000
  O7 O 0.67104 0.92438 0.12829 1.00000
  O8 O 0.16098 0.80785 0.15686 1.00000
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