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Tm6Sb2Te3Pt

Alexandria ALEX

Alex-ID: agm034303462 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Sb2Te3Pt
Alex-ID
agm034303462
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.91
ų
Cell a
9.6928
Å
Cell b
9.6928
Å
Cell c
8.7077
Å
α angle
76.47
°
β angle
103.53
°
γ angle
154.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Sb2Te3Pt
Tm
6.00 · 50.0%
Sb
2.00 · 16.7%
Te
3.00 · 25.0%
Pt
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0332
eV/atom
Formation energy
-1.1900
eV/atom
Corrected total energy
-64.8668
eV
Raw total energy
-64.8668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
6.2504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_401_spg1

Decomposition

Tm3Sb2Te TmPt Tm6Te5Pt

Computed at

2025-02-22 04:24:10

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: agm034303462).

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 agm034303462
data_agm034303462
_cell_length_a     9.69279
_cell_length_b     9.69279
_cell_length_c     8.70767
_cell_angle_alpha  76.47441
_cell_angle_beta   103.52559
_cell_angle_gamma  154.74121
_cell_volume       338.90895
_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 0.65261 0.34739 0.57920 1.00000
  Tm2 Tm 0.33259 0.66741 0.92544 1.00000
  Tm3 Tm 0.34739 0.65261 0.42080 1.00000
  Tm4 Tm 0.00037 0.99963 0.28937 1.00000
  Tm5 Tm 0.99963 0.00037 0.71063 1.00000
  Tm6 Tm 0.66741 0.33259 0.07456 1.00000
  Sb1 Sb 0.16683 0.83317 0.83332 1.00000
  Sb2 Sb 0.83317 0.16683 0.16668 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.17390 0.82610 0.33209 1.00000
  Te3 Te 0.82610 0.17390 0.66791 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
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