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Tm2CuTe2(SO7)2

Alexandria ALEX

Alex-ID: agm005229328 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tm2CuTe2(SO7)2
Alex-ID
agm005229328
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.47
ų
Cell a
5.1814
Å
Cell b
7.8853
Å
Cell c
8.1535
Å
α angle
118.22
°
β angle
105.52
°
γ angle
85.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CuTe2(SO7)2
Tm
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
0.0221
eV/atom
Formation energy
-2.3462
eV/atom
Corrected total energy
-146.3267
eV
Raw total energy
-135.1678
eV

Electronic Structure

Indirect band gap
0.7040
eV
Direct band gap
0.9562
eV
DOS at Fermi level
-0.1277
Total magnetisation
0.9660
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

CuO Tm2Te5O13 Tm2(SO4)3 TeO2

Computed at

2023-05-08 19:41:52.914337

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: agm005229328).

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 agm005229328
data_agm005229328
_cell_length_a     5.18143
_cell_length_b     7.88529
_cell_length_c     8.15354
_cell_angle_alpha  118.22373
_cell_angle_beta   105.51850
_cell_angle_gamma  85.15718
_cell_volume       282.47439
_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
  Tm1 Tm 0.06414 0.25159 0.97946 1.00000
  Tm2 Tm 0.93586 0.74841 0.02054 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.50675 0.27268 0.65465 1.00000
  Te2 Te 0.49325 0.72732 0.34535 1.00000
  S1 S 0.73570 0.25480 0.24775 1.00000
  S2 S 0.26430 0.74520 0.75225 1.00000
  O1 O 0.84498 0.41635 0.23457 1.00000
  O2 O 0.15502 0.58365 0.76543 1.00000
  O3 O 0.84234 0.26429 0.43793 1.00000
  O4 O 0.15766 0.73571 0.56207 1.00000
  O5 O 0.43872 0.25915 0.20544 1.00000
  O6 O 0.56128 0.74085 0.79456 1.00000
  O7 O 0.82681 0.07855 0.09431 1.00000
  O8 O 0.17319 0.92145 0.90569 1.00000
  O9 O 0.75380 0.44116 0.88996 1.00000
  O10 O 0.24620 0.55884 0.11004 1.00000
  O11 O 0.26734 0.18688 0.74736 1.00000
  O12 O 0.73266 0.81312 0.25264 1.00000
  O13 O 0.74658 0.06937 0.65930 1.00000
  O14 O 0.25342 0.93063 0.34070 1.00000
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