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Be2TcB

Alexandria ALEX

Alex-ID: agm088795342 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Be2TcB
Alex-ID
agm088795342
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
70.85
ų
Cell a
4.5661
Å
Cell b
3.0504
Å
Cell c
5.2237
Å
α angle
90.00
°
β angle
103.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2TcB
Be
4.00 · 50.0%
Tc
2.00 · 25.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1561
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-51.1511
eV
Raw total energy
-51.1511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
2.3783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7532_spg5

Decomposition

Be2TcB

Computed at

2025-06-30 19:06:46

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: agm088795342).

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 agm088795342
data_agm088795342
_cell_length_a     4.56613
_cell_length_b     3.05037
_cell_length_c     5.22371
_cell_angle_alpha  90.00000
_cell_angle_beta   103.15259
_cell_angle_gamma  90.00000
_cell_volume       70.84912
_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 0.91754 0.25000 0.63000 1.00000
  Be2 Be 0.08246 0.75000 0.37000 1.00000
  Be3 Be 0.39264 0.25000 0.61278 1.00000
  Be4 Be 0.60736 0.75000 0.38722 1.00000
  Tc1 Tc 0.73018 0.75000 0.92710 1.00000
  Tc2 Tc 0.26982 0.25000 0.07290 1.00000
  B1 B 0.19628 0.75000 0.76452 1.00000
  B2 B 0.80372 0.25000 0.23548 1.00000
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