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Y2FeSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010688964 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Y2FeSe2(SO7)2
Alex-ID
agm010688964
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.50
ų
Cell a
5.2689
Å
Cell b
7.8082
Å
Cell c
8.2792
Å
α angle
113.10
°
β angle
106.06
°
γ angle
88.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2FeSe2(SO7)2
Y
2.00 · 9.5%
Fe
1.00 · 4.8%
Se
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3780
eV/atom
Corrected total energy
-155.9777
eV
Raw total energy
-142.0857
eV

Electronic Structure

Indirect band gap
3.6860
eV
Direct band gap
3.7018
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Y2FeSe2(SO7)2

Computed at

2024-12-22 17:57:54

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: agm010688964).

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 agm010688964
data_agm010688964
_cell_length_a     5.26890
_cell_length_b     7.80817
_cell_length_c     8.27916
_cell_angle_alpha  113.09836
_cell_angle_beta   106.05952
_cell_angle_gamma  88.95194
_cell_volume       299.50352
_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 0.10685 0.25127 0.98603 1.00000
  Y2 Y 0.89315 0.74873 0.01397 1.00000
  Fe1 Fe 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.55782 0.27372 0.69604 1.00000
  Se2 Se 0.44218 0.72628 0.30396 1.00000
  S1 S 0.78992 0.24456 0.24552 1.00000
  S2 S 0.21008 0.75544 0.75448 1.00000
  O1 O 0.96814 0.39667 0.25792 1.00000
  O2 O 0.03186 0.60333 0.74208 1.00000
  O3 O 0.86474 0.21341 0.41610 1.00000
  O4 O 0.13526 0.78659 0.58390 1.00000
  O5 O 0.50925 0.28522 0.20455 1.00000
  O6 O 0.49075 0.71478 0.79545 1.00000
  O7 O 0.82565 0.07408 0.08498 1.00000
  O8 O 0.17435 0.92592 0.91502 1.00000
  O9 O 0.75004 0.42991 0.91088 1.00000
  O10 O 0.24996 0.57009 0.08912 1.00000
  O11 O 0.29767 0.19693 0.74921 1.00000
  O12 O 0.70233 0.80307 0.25079 1.00000
  O13 O 0.76676 0.09702 0.69151 1.00000
  O14 O 0.23324 0.90298 0.30849 1.00000
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