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YFe3Se2ClO8

Alexandria ALEX

Alex-ID: agm005284413 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
YFe3Se2ClO8
Alex-ID
agm005284413
Elements
5
Sites
30
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
457.02
ų
Cell a
6.5287
Å
Cell b
7.2413
Å
Cell c
9.6668
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YFe3Se2ClO8
Y
2.00 · 6.7%
Fe
6.00 · 20.0%
Se
4.00 · 13.3%
Cl
2.00 · 6.7%
O
16.00 · 53.3%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.9251
eV/atom
Corrected total energy
-217.2553
eV
Raw total energy
-189.6207
eV

Electronic Structure

Indirect band gap
2.5211
eV
Direct band gap
2.5211
eV
DOS at Fermi level
0.0000
Total magnetisation
24.0193
μB

Additional Information

Prototype ID

ABC2D3E8_8_spg59

Decomposition

FeSeO3 Fe2O3 YSeClO3 Se

Computed at

2023-05-15 04:32:25.206256

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: agm005284413).

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 agm005284413
data_agm005284413
_cell_length_a     6.52875
_cell_length_b     7.24133
_cell_length_c     9.66679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       457.01552
_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 0.77635 0.00000 1.00000
  Y2 Y 0.50000 0.22365 0.50000 1.00000
  Fe1 Fe 0.25000 0.50000 0.75000 1.00000
  Fe2 Fe 0.25000 0.50000 0.25000 1.00000
  Fe3 Fe 0.75000 0.50000 0.75000 1.00000
  Fe4 Fe 0.50000 0.69996 0.50000 1.00000
  Fe5 Fe 0.00000 0.30004 0.00000 1.00000
  Fe6 Fe 0.75000 0.50000 0.25000 1.00000
  Se1 Se 0.50000 0.91782 0.81225 1.00000
  Se2 Se 0.00000 0.08218 0.68775 1.00000
  Se3 Se 0.50000 0.91782 0.18775 1.00000
  Se4 Se 0.00000 0.08218 0.31225 1.00000
  Cl1 Cl 0.00000 0.61906 0.50000 1.00000
  Cl2 Cl 0.50000 0.38094 0.00000 1.00000
  O1 O 0.00000 0.51078 0.86308 1.00000
  O2 O 0.00000 0.07598 0.86847 1.00000
  O3 O 0.50000 0.92402 0.36847 1.00000
  O4 O 0.29194 0.77494 0.84133 1.00000
  O5 O 0.20806 0.22506 0.34133 1.00000
  O6 O 0.79194 0.22506 0.34133 1.00000
  O7 O 0.50000 0.48922 0.63692 1.00000
  O8 O 0.70806 0.77494 0.84133 1.00000
  O9 O 0.70806 0.77494 0.15867 1.00000
  O10 O 0.79194 0.22506 0.65867 1.00000
  O11 O 0.00000 0.51078 0.13692 1.00000
  O12 O 0.50000 0.48922 0.36308 1.00000
  O13 O 0.20806 0.22506 0.65867 1.00000
  O14 O 0.29194 0.77494 0.15867 1.00000
  O15 O 0.50000 0.92402 0.63153 1.00000
  O16 O 0.00000 0.07598 0.13153 1.00000
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