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HEAS Data Platform · Materials Science Database

Tm5Si3C

Alexandria ALEX

Alex-ID: agm005246053 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Tm5Si3C
Alex-ID
agm005246053
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
377.81
ų
Cell a
8.3113
Å
Cell b
8.3113
Å
Cell c
6.3154
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Si3C
Tm
10.00 · 55.6%
Si
6.00 · 33.3%
C
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0414
eV/atom
Formation energy
-0.6406
eV/atom
Corrected total energy
-107.2313
eV
Raw total energy
-107.2313
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9038
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Tm15Si9C Tm3C4 TmSi

Computed at

2023-05-07 12:46:29.229706

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: agm005246053).

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 agm005246053
data_agm005246053
_cell_length_a     8.31134
_cell_length_b     8.31134
_cell_length_c     6.31536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       377.80748
_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 0.33333 0.66667 0.00000 1.00000
  Tm2 Tm 0.66667 0.33333 0.00000 1.00000
  Tm3 Tm 0.66667 0.33333 0.50000 1.00000
  Tm4 Tm 0.33333 0.66667 0.50000 1.00000
  Tm5 Tm 0.22276 0.00000 0.25000 1.00000
  Tm6 Tm 0.77724 0.77724 0.25000 1.00000
  Tm7 Tm 0.00000 0.22276 0.25000 1.00000
  Tm8 Tm 0.77724 0.00000 0.75000 1.00000
  Tm9 Tm 0.22276 0.22276 0.75000 1.00000
  Tm10 Tm 0.00000 0.77724 0.75000 1.00000
  Si1 Si 0.58949 0.00000 0.25000 1.00000
  Si2 Si 0.41051 0.41051 0.25000 1.00000
  Si3 Si 0.00000 0.58949 0.25000 1.00000
  Si4 Si 0.41051 0.00000 0.75000 1.00000
  Si5 Si 0.58949 0.58949 0.75000 1.00000
  Si6 Si 0.00000 0.41051 0.75000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
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