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Tm2CuSe2(SO7)2

Alexandria ALEX

Alex-ID: agm010689687 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Tm2CuSe2(SO7)2
Alex-ID
agm010689687
Elements
5
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
327.62
ų
Cell a
5.4091
Å
Cell b
8.2042
Å
Cell c
8.4053
Å
α angle
66.92
°
β angle
80.82
°
γ angle
72.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2CuSe2(SO7)2
Tm
2.00 · 9.5%
Cu
1.00 · 4.8%
Se
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
-2.2920
eV/atom
Corrected total energy
-145.8849
eV
Raw total energy
-134.7259
eV

Electronic Structure

Indirect band gap
0.8948
eV
Direct band gap
0.9957
eV
DOS at Fermi level
-0.0918
Total magnetisation
0.9997
μB

Additional Information

Prototype ID

AB2C2D2E14_1_spg2

Decomposition

Tm2CuSe2(SO7)2

Computed at

2024-12-11 07:38:20

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: agm010689687).

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 agm010689687
data_agm010689687
_cell_length_a     5.40905
_cell_length_b     8.20423
_cell_length_c     8.40532
_cell_angle_alpha  66.91956
_cell_angle_beta   80.82404
_cell_angle_gamma  72.93750
_cell_volume       327.62429
_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 0.16045 0.02658 0.27277 1.00000
  Tm2 Tm 0.83955 0.97342 0.72723 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.59498 0.30649 0.29549 1.00000
  Se2 Se 0.40502 0.69351 0.70451 1.00000
  S1 S 0.79189 0.78367 0.18974 1.00000
  S2 S 0.20811 0.21633 0.81026 1.00000
  O1 O 0.98710 0.80805 0.27815 1.00000
  O2 O 0.01290 0.19195 0.72185 1.00000
  O3 O 0.87103 0.59138 0.19221 1.00000
  O4 O 0.12897 0.40862 0.80779 1.00000
  O5 O 0.53863 0.80795 0.28776 1.00000
  O6 O 0.46137 0.19205 0.71224 1.00000
  O7 O 0.77034 0.91779 0.01038 1.00000
  O8 O 0.22966 0.08221 0.98962 1.00000
  O9 O 0.78606 0.10679 0.43845 1.00000
  O10 O 0.21394 0.89321 0.56155 1.00000
  O11 O 0.37058 0.23171 0.24213 1.00000
  O12 O 0.62942 0.76829 0.75787 1.00000
  O13 O 0.83367 0.29973 0.12544 1.00000
  O14 O 0.16633 0.70027 0.87456 1.00000
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