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Y2TmCuTe5

Alexandria ALEX

Alex-ID: agm005152379 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Y2TmCuTe5
Alex-ID
agm005152379
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
510.40
ų
Cell a
4.2261
Å
Cell b
9.5985
Å
Cell c
12.8990
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TmCuTe5
Y
4.00 · 22.2%
Tm
2.00 · 11.1%
Cu
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0664
eV/atom
Formation energy
-1.1181
eV/atom
Corrected total energy
-94.6584
eV
Raw total energy
-94.6584
eV

Electronic Structure

Indirect band gap
0.0882
eV
Direct band gap
0.0882
eV
DOS at Fermi level
0.3777
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Y2Te3 Tm2Te3 Cu CuTe

Computed at

2023-01-20 09:20:12.714615

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: agm005152379).

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 agm005152379
data_agm005152379
_cell_length_a     4.22606
_cell_length_b     9.59847
_cell_length_c     12.89904
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.71740
_cell_volume       510.39707
_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
  Y1 Y 0.87534 0.75067 0.80310 1.00000
  Y2 Y 0.10922 0.21844 0.68415 1.00000
  Y3 Y 0.12466 0.24933 0.30310 1.00000
  Y4 Y 0.89078 0.78156 0.18415 1.00000
  Tm1 Tm 0.81082 0.62163 0.50919 1.00000
  Tm2 Tm 0.18918 0.37837 0.00919 1.00000
  Cu1 Cu 0.57147 0.14293 0.96066 1.00000
  Cu2 Cu 0.42853 0.85707 0.46066 1.00000
  Te1 Te 0.35383 0.70765 0.99842 1.00000
  Te2 Te 0.68730 0.37459 0.84055 1.00000
  Te3 Te 0.49948 0.99896 0.78781 1.00000
  Te4 Te 0.28586 0.57171 0.67234 1.00000
  Te5 Te 0.95998 0.91995 0.56776 1.00000
  Te6 Te 0.64617 0.29235 0.49842 1.00000
  Te7 Te 0.31270 0.62541 0.34055 1.00000
  Te8 Te 0.50052 0.00104 0.28781 1.00000
  Te9 Te 0.71414 0.42829 0.17234 1.00000
  Te10 Te 0.04002 0.08005 0.06776 1.00000
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