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Y2Cd(Se2O7)2

Alexandria ALEX

Alex-ID: agm010690172 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Y2Cd(Se2O7)2
Alex-ID
agm010690172
Elements
4
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
330.57
ų
Cell a
5.3909
Å
Cell b
7.8332
Å
Cell c
8.7340
Å
α angle
112.47
°
β angle
102.54
°
γ angle
91.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2Cd(Se2O7)2
Y
2.00 · 9.5%
Cd
1.00 · 4.8%
Se
4.00 · 19.0%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
-1.9680
eV/atom
Corrected total energy
-138.5548
eV
Raw total energy
-128.7227
eV

Electronic Structure

Indirect band gap
3.6472
eV
Direct band gap
3.7017
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D14_48_spg2

Decomposition

Y2Se3O10 CdSeO4

Computed at

2025-01-27 04:37:42

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: agm010690172).

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 agm010690172
data_agm010690172
_cell_length_a     5.39095
_cell_length_b     7.83316
_cell_length_c     8.73399
_cell_angle_alpha  112.46513
_cell_angle_beta   102.53583
_cell_angle_gamma  91.09571
_cell_volume       330.56981
_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
  Y1 Y 0.10397 0.25315 0.98213 1.00000
  Y2 Y 0.89603 0.74685 0.01787 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.58393 0.28238 0.72206 1.00000
  Se2 Se 0.41607 0.71762 0.27794 1.00000
  Se3 Se 0.76910 0.25398 0.24314 1.00000
  Se4 Se 0.23090 0.74602 0.75686 1.00000
  O1 O 0.97080 0.41839 0.24413 1.00000
  O2 O 0.02920 0.58161 0.75587 1.00000
  O3 O 0.82998 0.22948 0.42745 1.00000
  O4 O 0.17002 0.77052 0.57255 1.00000
  O5 O 0.46656 0.29670 0.19752 1.00000
  O6 O 0.53344 0.70330 0.80248 1.00000
  O7 O 0.82689 0.06742 0.07795 1.00000
  O8 O 0.17311 0.93258 0.92205 1.00000
  O9 O 0.75368 0.42788 0.92636 1.00000
  O10 O 0.24632 0.57212 0.07364 1.00000
  O11 O 0.31365 0.19972 0.76072 1.00000
  O12 O 0.68635 0.80028 0.23928 1.00000
  O13 O 0.78017 0.10481 0.71182 1.00000
  O14 O 0.21983 0.89519 0.28818 1.00000
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