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TmBeSi

Alexandria ALEX

Alex-ID: agm005606263 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula
TmBeSi
Alex-ID
agm005606263
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
151.22
ų
Cell a
3.8363
Å
Cell b
3.8363
Å
Cell c
11.8648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmBeSi
Tm
3.00 · 33.3%
Be
3.00 · 33.3%
Si
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.6489
eV/atom
Corrected total energy
-46.7021
eV
Raw total energy
-46.7021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10787_spg187

Decomposition

TmBeSi

Computed at

2023-06-17 00:45:00.411563

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: agm005606263).

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 agm005606263
data_agm005606263
_cell_length_a     3.83634
_cell_length_b     3.83629
_cell_length_c     11.86484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00047
_cell_volume       151.22349
_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 0.49465 0.98929 0.00000 1.00000
  Tm2 Tm 0.49465 0.98931 0.66675 1.00000
  Tm3 Tm 0.49467 0.98931 0.33325 1.00000
  Be1 Be 0.16144 0.32288 0.16347 1.00000
  Be2 Be 0.16144 0.32288 0.83653 1.00000
  Be3 Be 0.82805 0.65609 0.50000 1.00000
  Si1 Si 0.82801 0.65602 0.16787 1.00000
  Si2 Si 0.82801 0.65602 0.83213 1.00000
  Si3 Si 0.16135 0.32269 0.50000 1.00000
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