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K3TmTe5

Alexandria ALEX

Alex-ID: agm072481357 · Space group: P1 (#1)

Basic Information

Formula
K3TmTe5
Alex-ID
agm072481357
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
369.88
ų
Cell a
4.6410
Å
Cell b
8.6998
Å
Cell c
9.8035
Å
α angle
70.88
°
β angle
81.53
°
γ angle
87.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3TmTe5
K
3.00 · 33.3%
Tm
1.00 · 11.1%
Te
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1198
eV/atom
Formation energy
-0.8898
eV/atom
Corrected total energy
-31.4944
eV
Raw total energy
-31.4944
eV

Electronic Structure

Indirect band gap
0.8449
eV
Direct band gap
0.8449
eV
DOS at Fermi level
-0.0693
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1171_spg1

Decomposition

KTmTe2 K2Te3

Computed at

2024-09-24 12:54:19.813951

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: agm072481357).

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 agm072481357
data_agm072481357
_cell_length_a     4.64103
_cell_length_b     8.69979
_cell_length_c     9.80354
_cell_angle_alpha  70.87546
_cell_angle_beta   81.52570
_cell_angle_gamma  87.78886
_cell_volume       369.87826
_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
  K1 K 0.99539 0.54635 0.02186 1.00000
  K2 K 0.59642 0.39301 0.45207 1.00000
  K3 K 0.47107 0.88754 0.49138 1.00000
  Tm1 Tm 0.97717 0.05457 0.07883 1.00000
  Te1 Te 0.49973 0.85782 0.99858 1.00000
  Te2 Te 0.86293 0.02129 0.71122 1.00000
  Te3 Te 0.44100 0.22344 0.18244 1.00000
  Te4 Te 0.06447 0.28934 0.76417 1.00000
  Te5 Te 0.09164 0.72660 0.29925 1.00000
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