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Tm3CuTe2

Alexandria ALEX

Alex-ID: agm005757271 · Space group: C2/m (#12)

Basic Information

Formula
Tm3CuTe2
Alex-ID
agm005757271
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
319.78
ų
Cell a
7.2069
Å
Cell b
7.2069
Å
Cell c
7.5071
Å
α angle
99.27
°
β angle
99.27
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3CuTe2
Tm
6.00 · 50.0%
Cu
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.8518
eV/atom
Corrected total energy
-57.9374
eV
Raw total energy
-57.9374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
8.4102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Tm6CuTe5 TmCu

Computed at

2023-08-17 16:31:16.630739

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: agm005757271).

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 agm005757271
data_agm005757271
_cell_length_a     7.20694
_cell_length_b     7.20695
_cell_length_c     7.50709
_cell_angle_alpha  99.27265
_cell_angle_beta   99.27257
_cell_angle_gamma  119.97004
_cell_volume       319.77707
_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 0.61959 0.95293 0.78242 1.00000
  Tm2 Tm 0.04707 0.38040 0.21758 1.00000
  Tm3 Tm 0.89858 0.58999 0.77530 1.00000
  Tm4 Tm 0.25665 0.23191 0.77530 1.00000
  Tm5 Tm 0.41001 0.10142 0.22470 1.00000
  Tm6 Tm 0.76809 0.74335 0.22470 1.00000
  Cu1 Cu 0.00256 0.99744 1.00000 1.00000
  Cu2 Cu 0.66411 0.33589 1.00000 1.00000
  Te1 Te 0.83334 0.16666 0.50000 1.00000
  Te2 Te 0.33334 0.66666 0.00000 1.00000
  Te3 Te 0.17764 0.82236 0.50000 1.00000
  Te4 Te 0.48904 0.51097 0.50000 1.00000
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