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La2CuTe2(SO7)2

Alexandria ALEX

Alex-ID: agm077715768 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
La2CuTe2(SO7)2
Alex-ID
agm077715768
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
319.03
ų
Cell a
5.4698
Å
Cell b
7.3424
Å
Cell c
8.4956
Å
α angle
105.78
°
β angle
97.63
°
γ angle
98.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CuTe2(SO7)2
La
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
0.0164
eV/atom
Formation energy
-2.3391
eV/atom
Corrected total energy
-147.0892
eV
Raw total energy
-135.9302
eV

Electronic Structure

Indirect band gap
0.6787
eV
Direct band gap
1.0294
eV
DOS at Fermi level
-0.1013
Total magnetisation
1.0001
μB

Additional Information

Prototype ID

AB2C2D2E14_11_spg2

Decomposition

CuO La2(SO4)3 TeO2 La2Te5O13

Computed at

2025-04-01 04:13:42

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: agm077715768).

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 agm077715768
data_agm077715768
_cell_length_a     5.46975
_cell_length_b     7.34244
_cell_length_c     8.49562
_cell_angle_alpha  105.78315
_cell_angle_beta   97.63434
_cell_angle_gamma  98.73766
_cell_volume       319.03346
_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
  La1 La 0.80501 0.73398 0.05877 1.00000
  La2 La 0.19499 0.26602 0.94123 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.60911 0.29043 0.65303 1.00000
  Te2 Te 0.39089 0.70957 0.34697 1.00000
  S1 S 0.80313 0.27457 0.21715 1.00000
  S2 S 0.19687 0.72543 0.78285 1.00000
  O1 O 0.87095 0.10501 0.09574 1.00000
  O2 O 0.12905 0.89499 0.90426 1.00000
  O3 O 0.89901 0.28663 0.38906 1.00000
  O4 O 0.10099 0.71337 0.61094 1.00000
  O5 O 0.93821 0.44935 0.17686 1.00000
  O6 O 0.06179 0.55065 0.82314 1.00000
  O7 O 0.84347 0.13244 0.68826 1.00000
  O8 O 0.15653 0.86756 0.31174 1.00000
  O9 O 0.68751 0.88392 0.34535 1.00000
  O10 O 0.31249 0.11608 0.65465 1.00000
  O11 O 0.61181 0.39935 0.88317 1.00000
  O12 O 0.38819 0.60065 0.11683 1.00000
  O13 O 0.52693 0.26117 0.18408 1.00000
  O14 O 0.47307 0.73883 0.81592 1.00000
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