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Tm4SiSe3

Alexandria ALEX

Alex-ID: agm017605226 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tm4SiSe3
Alex-ID
agm017605226
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
186.64
ų
Cell a
4.0410
Å
Cell b
5.6859
Å
Cell c
8.1230
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4SiSe3
Tm
4.00 · 50.0%
Si
1.00 · 12.5%
Se
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
-1.5206
eV/atom
Corrected total energy
-45.9454
eV
Raw total energy
-45.9454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0345
eV
DOS at Fermi level
2.4441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_63_spg6

Decomposition

Tm4SiSe3

Computed at

2025-01-07 01:23:49

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: agm017605226).

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 agm017605226
data_agm017605226
_cell_length_a     4.04103
_cell_length_b     5.68590
_cell_length_c     8.12295
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.64018
_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 0.50000 0.50000 0.50000 1.00000
  Tm2 Tm 0.00000 0.00000 0.76679 1.00000
  Tm3 Tm 0.50000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.23321 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.25493 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.74507 1.00000
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