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Tm6SbTe2As3

Alexandria ALEX

Alex-ID: agm044359868 · Space group: C2/m (#12)

Basic Information

Formula
Tm6SbTe2As3
Alex-ID
agm044359868
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.81
ų
Cell a
7.2139
Å
Cell b
7.2139
Å
Cell c
7.3240
Å
α angle
80.59
°
β angle
99.41
°
γ angle
59.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6SbTe2As3
Tm
6.00 · 50.0%
Sb
1.00 · 8.3%
Te
2.00 · 16.7%
As
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.3918
eV/atom
Corrected total energy
-67.8850
eV
Raw total energy
-67.8850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
2.3822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_594_spg8

Decomposition

Tm6Sb5Te Tm3TeAs2 Tm2TeAs

Computed at

2025-02-22 02:58:45

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: agm044359868).

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 agm044359868
data_agm044359868
_cell_length_a     7.21387
_cell_length_b     7.21387
_cell_length_c     7.32398
_cell_angle_alpha  80.59322
_cell_angle_beta   99.40678
_cell_angle_gamma  59.96455
_cell_volume       311.81181
_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 0.41986 0.90759 0.27656 1.00000
  Tm2 Tm 0.23465 0.76535 0.72292 1.00000
  Tm3 Tm 0.58014 0.09241 0.72344 1.00000
  Tm4 Tm 0.09241 0.58014 0.27656 1.00000
  Tm5 Tm 0.76535 0.23465 0.27708 1.00000
  Tm6 Tm 0.90759 0.41986 0.72344 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.33376 0.33376 0.00000 1.00000
  Te2 Te 0.66624 0.66624 0.00000 1.00000
  As1 As 0.16881 0.16881 0.50000 1.00000
  As2 As 0.83119 0.83119 0.50000 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
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