Y2FeTe2(SO7)2

Alexandria ALEX

Alex-ID: agm010697626 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Y2FeTe2(SO7)2

Alex-ID

agm010697626

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

324.41

Å³

Cell a

5.5209

Cell b

8.2555

Cell c

8.3206

α angle

111.93

β angle

97.06

γ angle

107.11

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Y2FeTe2(SO7)2

2.00 · 9.5%

1.00 · 4.8%

2.00 · 9.5%

14.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.4474

eV/atom

Corrected total energy

-156.7369

Raw total energy

-142.8449

Electronic Structure

Indirect band gap

3.0003

Direct band gap

3.0420

DOS at Fermi level

0.0000

Total magnetisation

4.0000

μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Y2FeTe2(SO7)2

Computed at

2024-12-05 16:50:02

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: agm010697626).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010697626
data_agm010697626
_cell_length_a     5.52091
_cell_length_b     8.25548
_cell_length_c     8.32064
_cell_angle_alpha  111.93397
_cell_angle_beta   97.06455
_cell_angle_gamma  107.10887
_cell_volume       324.41161
_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 0.83068 0.97013 0.26627 1.00000
  Y2 Y 0.16932 0.02987 0.73373 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.13016 0.65661 0.27459 1.00000
  Te2 Te 0.86984 0.34339 0.72541 1.00000
  S1 S 0.41482 0.22509 0.21332 1.00000
  S2 S 0.58518 0.77491 0.78668 1.00000
  O1 O 0.20210 0.22019 0.30805 1.00000
  O2 O 0.79790 0.77981 0.69195 1.00000
  O3 O 0.53260 0.41476 0.21950 1.00000
  O4 O 0.46740 0.58524 0.78050 1.00000
  O5 O 0.62304 0.18553 0.30691 1.00000
  O6 O 0.37696 0.81447 0.69309 1.00000
  O7 O 0.29944 0.07880 0.02517 1.00000
  O8 O 0.70056 0.92120 0.97483 1.00000
  O9 O 0.12988 0.89335 0.43141 1.00000
  O10 O 0.87012 0.10665 0.56859 1.00000
  O11 O 0.43879 0.73844 0.20361 1.00000
  O12 O 0.56121 0.26156 0.79639 1.00000
  O13 O 0.89425 0.66631 0.09311 1.00000
  O14 O 0.10575 0.33369 0.90689 1.00000

Get direct link