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Tm3Si4Tc7

Alexandria ALEX

Alex-ID: agm010013445 · Space group: C2/m (#12)

Basic Information

Formula
Tm3Si4Tc7
Alex-ID
agm010013445
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.61
ų
Cell a
7.8739
Å
Cell b
7.8739
Å
Cell c
8.6571
Å
α angle
56.34
°
β angle
56.34
°
γ angle
31.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Si4Tc7
Tm
3.00 · 21.4%
Si
4.00 · 28.6%
Tc
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-0.5049
eV/atom
Corrected total energy
-114.7372
eV
Raw total energy
-114.7372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0816
eV
DOS at Fermi level
9.6095
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Tm(SiTc2)2 Tm2Si4Tc3 TmTc2

Computed at

2024-04-06 15:05:46

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: agm010013445).

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 agm010013445
data_agm010013445
_cell_length_a     7.87394
_cell_length_b     7.87394
_cell_length_c     8.65710
_cell_angle_alpha  56.33717
_cell_angle_beta   56.33717
_cell_angle_gamma  31.87748
_cell_volume       231.61310
_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 0.71410 0.71410 0.29482 1.00000
  Tm2 Tm 0.28590 0.28590 0.70518 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.35083 0.35083 0.28189 1.00000
  Si2 Si 0.64917 0.64917 0.71811 1.00000
  Si3 Si 0.12845 0.12845 0.15310 1.00000
  Si4 Si 0.87155 0.87155 0.84690 1.00000
  Tc1 Tc 0.67431 0.67431 0.98987 1.00000
  Tc2 Tc 0.49645 0.49645 0.68565 1.00000
  Tc3 Tc 0.15286 0.15286 0.55916 1.00000
  Tc4 Tc 0.32569 0.32569 0.01013 1.00000
  Tc5 Tc 0.84714 0.84714 0.44084 1.00000
  Tc6 Tc 0.00000 0.00000 0.50000 1.00000
  Tc7 Tc 0.50355 0.50355 0.31435 1.00000
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