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Tm2Co2Si2B

Alexandria ALEX

Alex-ID: agm024046824 · Space group: C2/m (#12)

Basic Information

Formula
Tm2Co2Si2B
Alex-ID
agm024046824
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
106.28
ų
Cell a
5.5840
Å
Cell b
5.5840
Å
Cell c
6.7154
Å
α angle
53.21
°
β angle
126.79
°
γ angle
138.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Co2Si2B
Tm
2.00 · 28.6%
Co
2.00 · 28.6%
Si
2.00 · 28.6%
B
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0326
eV/atom
Formation energy
-0.7280
eV/atom
Corrected total energy
-45.8097
eV
Raw total energy
-45.8097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

Tm(CoSi)2 TmCoSi TmB2

Computed at

2025-04-30 01:24:14

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: agm024046824).

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 agm024046824
data_agm024046824
_cell_length_a     5.58398
_cell_length_b     5.58398
_cell_length_c     6.71544
_cell_angle_alpha  53.20544
_cell_angle_beta   126.79456
_cell_angle_gamma  138.64504
_cell_volume       106.28348
_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 0.56436 0.43564 0.32606 1.00000
  Tm2 Tm 0.43564 0.56436 0.67394 1.00000
  Co1 Co 0.20954 0.79046 0.82123 1.00000
  Co2 Co 0.79046 0.20954 0.17877 1.00000
  Si1 Si 0.15626 0.84374 0.10597 1.00000
  Si2 Si 0.84374 0.15626 0.89403 1.00000
  B1 B 0.00000 0.00000 0.50000 1.00000
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