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Tm5ScTe6

Alexandria ALEX

Alex-ID: agm003676930 · Space group: C2/m (#12)

Basic Information

Formula
Tm5ScTe6
Alex-ID
agm003676930
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.71
ų
Cell a
7.4075
Å
Cell b
7.4118
Å
Cell c
7.4227
Å
α angle
60.05
°
β angle
80.38
°
γ angle
70.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5ScTe6
Tm
5.00 · 41.7%
Sc
1.00 · 8.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-1.1563
eV/atom
Corrected total energy
-61.4153
eV
Raw total energy
-61.4153
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.3697
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Tm5Te6 Sc2Te TmSc2Te

Computed at

2022-04-10 02:46:17.655534

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: agm003676930).

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 agm003676930
data_agm003676930
_cell_length_a     7.40746
_cell_length_b     7.41177
_cell_length_c     7.42269
_cell_angle_alpha  60.04865
_cell_angle_beta   80.37559
_cell_angle_gamma  70.43536
_cell_volume       332.71192
_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 0.50000 0.17318 0.65363 1.00000
  Tm2 Tm 1.00000 0.33492 0.33016 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.66508 0.66984 1.00000
  Tm5 Tm 0.50000 0.82682 0.34637 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.75576 0.08070 0.32661 1.00000
  Te2 Te 0.24424 0.59269 0.32661 1.00000
  Te3 Te 0.25196 0.24190 1.00000 1.00000
  Te4 Te 0.74804 0.75810 0.00000 1.00000
  Te5 Te 0.75576 0.40731 0.67339 1.00000
  Te6 Te 0.24424 0.91930 0.67339 1.00000
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