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Y2CuTe2(SO7)2

Alexandria ALEX

Alex-ID: agm005267079 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Y2CuTe2(SO7)2
Alex-ID
agm005267079
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
290.09
ų
Cell a
5.2188
Å
Cell b
7.9600
Å
Cell c
8.2390
Å
α angle
118.32
°
β angle
105.39
°
γ angle
85.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2CuTe2(SO7)2
Y
2.00 · 9.5%
Cu
1.00 · 4.8%
Te
2.00 · 9.5%
S
2.00 · 9.5%
O
14.00 · 66.7%

Energy & Stability

Energy above hull
0.0131
eV/atom
Formation energy
-2.3347
eV/atom
Corrected total energy
-150.0677
eV
Raw total energy
-138.9087
eV

Electronic Structure

Indirect band gap
0.7070
eV
Direct band gap
0.9886
eV
DOS at Fermi level
-0.1168
Total magnetisation
0.9792
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

TeO2 Y2(SO4)3 CuO Y2Te5O13

Computed at

2023-05-08 19:49:25.723429

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: agm005267079).

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 agm005267079
data_agm005267079
_cell_length_a     5.21876
_cell_length_b     7.95999
_cell_length_c     8.23896
_cell_angle_alpha  118.31694
_cell_angle_beta   105.38940
_cell_angle_gamma  85.37102
_cell_volume       290.08645
_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 0.06535 0.25095 0.98023 1.00000
  Y2 Y 0.93465 0.74905 0.01977 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50780 0.26988 0.65227 1.00000
  Te2 Te 0.49220 0.73012 0.34773 1.00000
  S1 S 0.73730 0.25578 0.25018 1.00000
  S2 S 0.26270 0.74422 0.74982 1.00000
  O1 O 0.84457 0.41733 0.23867 1.00000
  O2 O 0.15543 0.58267 0.76133 1.00000
  O3 O 0.84474 0.26261 0.43697 1.00000
  O4 O 0.15526 0.73739 0.56303 1.00000
  O5 O 0.44257 0.25854 0.20899 1.00000
  O6 O 0.55743 0.74146 0.79101 1.00000
  O7 O 0.82596 0.08124 0.09596 1.00000
  O8 O 0.17404 0.91876 0.90404 1.00000
  O9 O 0.74894 0.43861 0.88750 1.00000
  O10 O 0.25106 0.56139 0.11250 1.00000
  O11 O 0.26753 0.18546 0.74292 1.00000
  O12 O 0.73247 0.81454 0.25708 1.00000
  O13 O 0.74506 0.06839 0.65560 1.00000
  O14 O 0.25494 0.93161 0.34440 1.00000
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