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Be3SiTc

Alexandria ALEX

Alex-ID: agm005907899 · Space group: C2/m (#12)

Basic Information

Formula
Be3SiTc
Alex-ID
agm005907899
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
104.54
ų
Cell a
3.1796
Å
Cell b
6.3707
Å
Cell c
5.7125
Å
α angle
73.10
°
β angle
73.84
°
γ angle
75.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3SiTc
Be
6.00 · 60.0%
Si
2.00 · 20.0%
Tc
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2779
eV/atom
Formation energy
-0.0374
eV/atom
Corrected total energy
-54.3095
eV
Raw total energy
-54.3095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
2.7855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5190_spg12

Decomposition

Be3Tc Be12Tc Si7Tc4

Computed at

2023-07-02 22:31:13.622297

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: agm005907899).

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 agm005907899
data_agm005907899
_cell_length_a     3.17964
_cell_length_b     6.37067
_cell_length_c     5.71255
_cell_angle_alpha  73.09887
_cell_angle_beta   73.84105
_cell_angle_gamma  75.54893
_cell_volume       104.53785
_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
  Be1 Be 0.59708 0.29443 0.51140 1.00000
  Be2 Be 0.40292 0.70557 0.48860 1.00000
  Be3 Be 0.26165 0.58719 0.88951 1.00000
  Be4 Be 0.73835 0.41281 0.11049 1.00000
  Be5 Be 0.92846 0.44281 0.70027 1.00000
  Be6 Be 0.07154 0.55719 0.29973 1.00000
  Si1 Si 0.41666 0.20855 0.95814 1.00000
  Si2 Si 0.58334 0.79145 0.04186 1.00000
  Tc1 Tc 0.13770 0.00498 0.71961 1.00000
  Tc2 Tc 0.86230 0.99502 0.28039 1.00000
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