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YCr3Se2ClO8

Alexandria ALEX

Alex-ID: agm005242489 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
YCr3Se2ClO8
Alex-ID
agm005242489
Elements
5
Sites
30
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
461.78
ų
Cell a
6.6066
Å
Cell b
7.1400
Å
Cell c
9.7895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCr3Se2ClO8
Y
2.00 · 6.7%
Cr
6.00 · 20.0%
Se
4.00 · 13.3%
Cl
2.00 · 6.7%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.1703
eV/atom
Formation energy
-2.0504
eV/atom
Corrected total energy
-227.9798
eV
Raw total energy
-204.6652
eV

Electronic Structure

Indirect band gap
1.7695
eV
Direct band gap
1.7844
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0000
μB

Additional Information

Prototype ID

ABC2D3E8_8_spg59

Decomposition

YSeClO3 Cr2(Se2O5)3 Cr2O3 Se

Computed at

2023-05-15 04:18:22.486447

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: agm005242489).

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 agm005242489
data_agm005242489
_cell_length_a     6.60658
_cell_length_b     7.13998
_cell_length_c     9.78951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       461.77993
_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 0.00000 0.26521 0.00000 1.00000
  Y2 Y 0.50000 0.73479 0.50000 1.00000
  Cr1 Cr 0.25000 0.00000 0.75000 1.00000
  Cr2 Cr 0.25000 0.00000 0.25000 1.00000
  Cr3 Cr 0.75000 0.00000 0.75000 1.00000
  Cr4 Cr 0.50000 0.20531 0.50000 1.00000
  Cr5 Cr 0.00000 0.79469 0.00000 1.00000
  Cr6 Cr 0.75000 0.00000 0.25000 1.00000
  Se1 Se 0.50000 0.41192 0.81243 1.00000
  Se2 Se 0.00000 0.58808 0.68757 1.00000
  Se3 Se 0.50000 0.41192 0.18757 1.00000
  Se4 Se 0.00000 0.58808 0.31243 1.00000
  Cl1 Cl 0.00000 0.14728 0.50000 1.00000
  Cl2 Cl 0.50000 0.85272 0.00000 1.00000
  O1 O 0.00000 0.00750 0.86527 1.00000
  O2 O 0.00000 0.57048 0.86497 1.00000
  O3 O 0.50000 0.42952 0.36497 1.00000
  O4 O 0.29425 0.26452 0.84002 1.00000
  O5 O 0.20575 0.73548 0.34002 1.00000
  O6 O 0.79425 0.73548 0.34002 1.00000
  O7 O 0.50000 0.99250 0.63473 1.00000
  O8 O 0.70575 0.26452 0.84002 1.00000
  O9 O 0.70575 0.26452 0.15998 1.00000
  O10 O 0.79425 0.73548 0.65998 1.00000
  O11 O 0.00000 0.00750 0.13473 1.00000
  O12 O 0.50000 0.99250 0.36527 1.00000
  O13 O 0.20575 0.73548 0.65998 1.00000
  O14 O 0.29425 0.26452 0.15998 1.00000
  O15 O 0.50000 0.42952 0.63503 1.00000
  O16 O 0.00000 0.57048 0.13503 1.00000
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