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TmCu2Sb2(TeO2)2

Alexandria ALEX

Alex-ID: agm002298035 · Space group: I4/mmm (#139)

Basic Information

Formula
TmCu2Sb2(TeO2)2
Alex-ID
agm002298035
Elements
5
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
192.84
ų
Cell a
3.8315
Å
Cell b
3.8315
Å
Cell c
13.4119
Å
α angle
98.20
°
β angle
98.20
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmCu2Sb2(TeO2)2
Sb
2.00 · 18.2%
Tm
1.00 · 9.1%
Te
2.00 · 18.2%
O
4.00 · 36.4%
Cu
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.6224
eV/atom
Corrected total energy
-64.9985
eV
Raw total energy
-62.1894
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9830
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

CuTe Tm3Sb5O12 Sb2Te3 Cu

Computed at

2018-10-25 08:14:42

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: agm002298035).

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 agm002298035
data_agm002298035
_cell_length_a     3.83146
_cell_length_b     3.83146
_cell_length_c     13.41188
_cell_angle_alpha  98.20361
_cell_angle_beta   98.20362
_cell_angle_gamma  90.00322
_cell_volume       192.83693
_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
  Sb1 Sb 0.40829 0.40829 0.81640 1.00000
  Sb2 Sb 0.59171 0.59172 0.18360 1.00000
  Tm1 Tm 1.00000 0.00001 1.00000 1.00000
  Te1 Te 0.81809 0.81809 0.63625 1.00000
  Te2 Te 0.18191 0.18191 0.36375 1.00000
  O1 O 0.55196 0.05197 0.10399 1.00000
  O2 O 0.94803 0.44804 0.89601 1.00000
  O3 O 0.05196 0.55197 0.10399 1.00000
  O4 O 0.44804 0.94804 0.89601 1.00000
  Cu1 Cu 0.25002 0.74998 0.50000 1.00000
  Cu2 Cu 0.74998 0.25002 0.50000 1.00000
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