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YCu2Sb2(SO2)2

Alexandria ALEX

Alex-ID: agm002229344 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
YCu2Sb2(SO2)2
Alex-ID
agm002229344
Elements
5
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
170.74
ų
Cell a
3.7887
Å
Cell b
3.7887
Å
Cell c
12.1935
Å
α angle
98.95
°
β angle
98.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YCu2Sb2(SO2)2
Y
1.00 · 9.1%
Sb
2.00 · 18.2%
S
2.00 · 18.2%
O
4.00 · 36.4%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.7726
eV/atom
Corrected total energy
-70.6136
eV
Raw total energy
-66.4776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

Cu12Sb4S13 Cu3S2 Y3Sb5O12 CuS

Computed at

2018-07-15 17:07:38

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: agm002229344).

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 agm002229344
data_agm002229344
_cell_length_a     3.78873
_cell_length_b     3.78873
_cell_length_c     12.19346
_cell_angle_alpha  98.94855
_cell_angle_beta   98.94854
_cell_angle_gamma  90.00024
_cell_volume       170.74375
_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 0.00000 1.00000 1.00000
  Sb1 Sb 0.39535 0.39535 0.79106 1.00000
  Sb2 Sb 0.60466 0.60465 0.20894 1.00000
  S1 S 0.80862 0.80863 0.61722 1.00000
  S2 S 0.19139 0.19141 0.38278 1.00000
  O1 O 0.55976 0.05978 0.11928 1.00000
  O2 O 0.94023 0.44025 0.88072 1.00000
  O3 O 0.05978 0.55976 0.11928 1.00000
  O4 O 0.44025 0.94023 0.88072 1.00000
  Cu1 Cu 0.24992 0.75010 0.50000 1.00000
  Cu2 Cu 0.75008 0.24995 0.50000 1.00000
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