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TmVSi2

Alexandria ALEX

Alex-ID: agm013390451 · Space group: I4_1/amd (#141)

Basic Information

Formula
TmVSi2
Alex-ID
agm013390451
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
148.38
ų
Cell a
6.4693
Å
Cell b
6.4693
Å
Cell c
6.4693
Å
α angle
131.58
°
β angle
131.58
°
γ angle
70.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmVSi2
Tm
2.00 · 25.0%
V
2.00 · 25.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5556
eV/atom
Formation energy
-0.1261
eV/atom
Corrected total energy
-49.8811
eV
Raw total energy
-49.8811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
4.2295
Total magnetisation
0.0052
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Tm2V3Si4 VSi2 TmSi

Computed at

2024-06-01 16:21:51.529872

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: agm013390451).

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 agm013390451
data_agm013390451
_cell_length_a     6.46933
_cell_length_b     6.46933
_cell_length_c     6.46933
_cell_angle_alpha  131.57859
_cell_angle_beta   131.57859
_cell_angle_gamma  70.89541
_cell_volume       148.37904
_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 0.00000 1.00000
  Tm2 Tm 0.25000 0.75000 0.50000 1.00000
  V1 V 0.75000 0.25000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.76673 0.76673 0.00000 1.00000
  Si2 Si 0.51673 0.01673 0.50000 1.00000
  Si3 Si 0.23327 0.23327 0.00000 1.00000
  Si4 Si 0.98327 0.48327 0.50000 1.00000
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