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Tm6Te3P2Se

Alexandria ALEX

Alex-ID: agm004604151 · Space group: C2/m (#12)

Basic Information

Formula
Tm6Te3P2Se
Alex-ID
agm004604151
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.02
ų
Cell a
4.0813
Å
Cell b
8.3931
Å
Cell c
9.3374
Å
α angle
104.95
°
β angle
102.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Te3P2Se
Tm
6.00 · 50.0%
Te
3.00 · 25.0%
P
2.00 · 16.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-1.4966
eV/atom
Corrected total energy
-68.5235
eV
Raw total energy
-68.5235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
3.9825
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Tm2TeP Tm2TeSe

Computed at

2022-06-28 17:35:31.426310

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: agm004604151).

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 agm004604151
data_agm004604151
_cell_length_a     4.08131
_cell_length_b     8.39314
_cell_length_c     9.33742
_cell_angle_alpha  104.94957
_cell_angle_beta   102.62365
_cell_angle_gamma  90.00000
_cell_volume       301.01794
_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 0.33401 0.88137 0.66802 1.00000
  Tm2 Tm 0.67720 0.56002 0.35440 1.00000
  Tm3 Tm 0.66599 0.11863 0.33198 1.00000
  Tm4 Tm 0.01495 0.24183 0.02990 1.00000
  Tm5 Tm 0.98505 0.75817 0.97010 1.00000
  Tm6 Tm 0.32280 0.43998 0.64560 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.83761 0.16602 0.67522 1.00000
  Te3 Te 0.16239 0.83398 0.32478 1.00000
  P1 P 0.83215 0.66500 0.66430 1.00000
  P2 P 0.16785 0.33500 0.33570 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
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