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Be2TcP

Alexandria ALEX

Alex-ID: agm005706341 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Be2TcP
Alex-ID
agm005706341
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
87.72
ų
Cell a
4.5478
Å
Cell b
5.8543
Å
Cell c
4.5904
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2TcP
Be
4.00 · 50.0%
Tc
2.00 · 25.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-0.2965
eV/atom
Corrected total energy
-48.8283
eV
Raw total energy
-48.8283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0525
eV
DOS at Fermi level
1.2197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_77_spg63

Decomposition

BeTcP Be12Tc Be3P2

Computed at

2023-07-11 19:34:05.178652

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: agm005706341).

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 agm005706341
data_agm005706341
_cell_length_a     4.54777
_cell_length_b     5.85430
_cell_length_c     4.59040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.12814
_cell_volume       87.72399
_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 0.37074 0.74256 0.00269 1.00000
  Be2 Be 0.62926 0.25744 0.99731 1.00000
  Be3 Be 0.62926 0.25744 0.50269 1.00000
  Be4 Be 0.37074 0.74256 0.49731 1.00000
  Tc1 Tc 0.03085 0.18250 0.75000 1.00000
  Tc2 Tc 0.96915 0.81750 0.25000 1.00000
  P1 P 0.76790 0.66402 0.75000 1.00000
  P2 P 0.23210 0.33598 0.25000 1.00000
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