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Tm3ScSe6

Alexandria ALEX

Alex-ID: agm006017480 · Space group: R3 (#146)

Basic Information

Formula
Tm3ScSe6
Alex-ID
agm006017480
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
271.42
ų
Cell a
7.0207
Å
Cell b
7.0207
Å
Cell c
7.5405
Å
α angle
62.26
°
β angle
62.26
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ScSe6
Tm
3.00 · 30.0%
Sc
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0471
eV/atom
Formation energy
-1.7854
eV/atom
Corrected total energy
-58.5436
eV
Raw total energy
-58.5436
eV

Electronic Structure

Indirect band gap
1.7381
eV
Direct band gap
1.8085
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Sc2Se3 Tm2Se3

Computed at

2023-09-21 13:29:21

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: agm006017480).

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 agm006017480
data_agm006017480
_cell_length_a     7.02075
_cell_length_b     7.02075
_cell_length_c     7.54050
_cell_angle_alpha  62.25509
_cell_angle_beta   62.25510
_cell_angle_gamma  59.99999
_cell_volume       271.42097
_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 0.34623 0.34623 0.96130 1.00000
  Tm2 Tm 0.65160 0.65160 0.04519 1.00000
  Tm3 Tm 0.15338 0.15338 0.53985 1.00000
  Sc1 Sc 0.84398 0.84398 0.46805 1.00000
  Se1 Se 0.94457 0.57024 0.25059 1.00000
  Se2 Se 0.23460 0.94457 0.25059 1.00000
  Se3 Se 0.57024 0.23460 0.25059 1.00000
  Se4 Se 0.05710 0.45102 0.74461 1.00000
  Se5 Se 0.74727 0.05710 0.74461 1.00000
  Se6 Se 0.45102 0.74727 0.74461 1.00000
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