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HEAS Data Platform · Materials Science Database

Tm6Ni2Te3S

Alexandria ALEX

Alex-ID: agm048507656 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Ni2Te3S
Alex-ID
agm048507656
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.93
ų
Cell a
9.4710
Å
Cell b
9.4710
Å
Cell c
8.2249
Å
α angle
70.90
°
β angle
109.10
°
γ angle
155.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ni2Te3S
Tm
6.00 · 50.0%
Ni
2.00 · 16.7%
Te
3.00 · 25.0%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-1.1534
eV/atom
Corrected total energy
-65.7902
eV
Raw total energy
-65.1267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
8.4234
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Tm2TeS TmNi Tm6NiTe5

Computed at

2024-11-27 03:18:14.648832

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: agm048507656).

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 agm048507656
data_agm048507656
_cell_length_a     9.47098
_cell_length_b     9.47098
_cell_length_c     8.22486
_cell_angle_alpha  70.90110
_cell_angle_beta   109.09890
_cell_angle_gamma  155.25903
_cell_volume       290.92856
_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 0.34275 0.65725 0.39980 1.00000
  Tm2 Tm 0.67784 0.32216 0.19358 1.00000
  Tm3 Tm 0.65725 0.34275 0.60020 1.00000
  Tm4 Tm 0.01979 0.98021 0.28811 1.00000
  Tm5 Tm 0.98021 0.01979 0.71189 1.00000
  Tm6 Tm 0.32216 0.67784 0.80642 1.00000
  Ni1 Ni 0.80267 0.19733 0.56781 1.00000
  Ni2 Ni 0.19733 0.80267 0.43219 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.84186 0.15814 0.11787 1.00000
  Te3 Te 0.15814 0.84186 0.88213 1.00000
  S1 S 0.50000 0.50000 0.50000 1.00000
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