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Y2NiTe2(SO7)2

Alexandria ALEX

Alex-ID: agm010695402 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Y2NiTe2(SO7)2
Alex-ID
agm010695402
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
295.82
ų
Cell a
5.3771
Å
Cell b
7.8863
Å
Cell c
8.1455
Å
α angle
115.47
°
β angle
107.76
°
γ angle
86.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2NiTe2(SO7)2
Y
2.00 · 9.5%
Ni
1.00 · 4.8%
Te
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
-2.3654
eV/atom
Corrected total energy
-152.3356
eV
Raw total energy
-139.0126
eV

Electronic Structure

Indirect band gap
4.0278
eV
Direct band gap
4.0635
eV
DOS at Fermi level
0.0000
Total magnetisation
1.9875
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Y2NiTe2(SO7)2

Computed at

2024-12-28 13:51:26

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: agm010695402).

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 agm010695402
data_agm010695402
_cell_length_a     5.37707
_cell_length_b     7.88630
_cell_length_c     8.14551
_cell_angle_alpha  115.46954
_cell_angle_beta   107.75823
_cell_angle_gamma  86.83712
_cell_volume       295.82185
_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 0.09856 0.25376 0.98056 1.00000
  Y2 Y 0.90144 0.74624 0.01944 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.52444 0.26416 0.65367 1.00000
  Te2 Te 0.47556 0.73584 0.34633 1.00000
  S1 S 0.78485 0.24229 0.24535 1.00000
  S2 S 0.21515 0.75771 0.75465 1.00000
  O1 O 0.96529 0.38951 0.26323 1.00000
  O2 O 0.03471 0.61049 0.73677 1.00000
  O3 O 0.86028 0.21483 0.42238 1.00000
  O4 O 0.13972 0.78517 0.57762 1.00000
  O5 O 0.51140 0.29625 0.20929 1.00000
  O6 O 0.48860 0.70375 0.79071 1.00000
  O7 O 0.80853 0.06647 0.07685 1.00000
  O8 O 0.19147 0.93353 0.92315 1.00000
  O9 O 0.75915 0.42882 0.89602 1.00000
  O10 O 0.24085 0.57118 0.10398 1.00000
  O11 O 0.27766 0.19418 0.74356 1.00000
  O12 O 0.72234 0.80582 0.25644 1.00000
  O13 O 0.75177 0.06889 0.66364 1.00000
  O14 O 0.24823 0.93111 0.33636 1.00000
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