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TmSi3Tc2

Alexandria ALEX

Alex-ID: agm005802811 · Space group: Cmcm (#63)

Basic Information

Formula
TmSi3Tc2
Alex-ID
agm005802811
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
193.93
ų
Cell a
5.8384
Å
Cell b
5.8540
Å
Cell c
5.8390
Å
α angle
90.00
°
β angle
103.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmSi3Tc2
Tm
2.00 · 16.7%
Si
6.00 · 50.0%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1629
eV/atom
Formation energy
-0.5435
eV/atom
Corrected total energy
-89.4674
eV
Raw total energy
-89.4673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1326_spg63

Decomposition

TmSi Si7Tc4 Tm2Si4Tc3

Computed at

2023-08-24 23:35:24.998733

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: agm005802811).

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 agm005802811
data_agm005802811
_cell_length_a     5.83840
_cell_length_b     5.85398
_cell_length_c     5.83901
_cell_angle_alpha  90.00000
_cell_angle_beta   103.64915
_cell_angle_gamma  90.00000
_cell_volume       193.92884
_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 0.65217 0.75000 0.65200 1.00000
  Tm2 Tm 0.34783 0.25000 0.34800 1.00000
  Si1 Si 0.55057 0.25000 0.86762 1.00000
  Si2 Si 0.86707 0.25000 0.55085 1.00000
  Si3 Si 0.44943 0.75000 0.13238 1.00000
  Si4 Si 0.96212 0.25000 0.96227 1.00000
  Si5 Si 0.03788 0.75000 0.03773 1.00000
  Si6 Si 0.13293 0.75000 0.44915 1.00000
  Tc1 Tc 0.21279 0.50000 0.78676 1.00000
  Tc2 Tc 0.21279 0.00000 0.78676 1.00000
  Tc3 Tc 0.78721 1.00000 0.21324 1.00000
  Tc4 Tc 0.78721 0.50000 0.21324 1.00000
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