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Be3TcB2

Alexandria ALEX

Alex-ID: agm005807745 · Space group: C2/m (#12)

Basic Information

Formula
Be3TcB2
Alex-ID
agm005807745
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.00
ų
Cell a
3.1081
Å
Cell b
5.6569
Å
Cell c
6.8912
Å
α angle
122.89
°
β angle
103.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3TcB2
Be
6.00 · 50.0%
Tc
2.00 · 16.7%
B
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2512
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-70.5578
eV
Raw total energy
-70.5578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
1.8913
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_846_spg12

Decomposition

Be2TcB Be12Tc BeB2

Computed at

2023-08-07 05:38:38.744010

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: agm005807745).

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 agm005807745
data_agm005807745
_cell_length_a     3.10808
_cell_length_b     5.65689
_cell_length_c     6.89121
_cell_angle_alpha  122.89129
_cell_angle_beta   103.03288
_cell_angle_gamma  90.00000
_cell_volume       98.00202
_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 0.69313 0.49870 0.38627 1.00000
  Be2 Be 0.07321 0.43614 0.14642 1.00000
  Be3 Be 0.39353 0.26863 0.78705 1.00000
  Be4 Be 0.60647 0.73137 0.21295 1.00000
  Be5 Be 0.92679 0.56386 0.85358 1.00000
  Be6 Be 0.30687 0.50130 0.61373 1.00000
  Tc1 Tc 0.11811 0.07271 0.23623 1.00000
  Tc2 Tc 0.88189 0.92729 0.76377 1.00000
  B1 B 0.52631 0.19539 0.05262 1.00000
  B2 B 0.47369 0.80461 0.94738 1.00000
  B3 B 0.22895 0.85261 0.45790 1.00000
  B4 B 0.77105 0.14739 0.54210 1.00000
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