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B2TeP

Alexandria ALEX

Alex-ID: agm002078331 · Space group: P1 (#1)

Basic Information

Formula
B2TeP
Alex-ID
agm002078331
Elements
3
Sites
4
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.15
ų
Cell a
3.1797
Å
Cell b
3.9209
Å
Cell c
6.6890
Å
α angle
87.20
°
β angle
85.90
°
γ angle
81.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
B2TeP
P
1.00 · 25.0%
B
2.00 · 50.0%
Te
1.00 · 25.0%

Energy & Stability

Energy above hull
0.6840
eV/atom
Formation energy
0.4185
eV/atom
Corrected total energy
-20.2325
eV
Raw total energy
-20.2325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5690
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3291_spg1

Decomposition

B6P Te BP

Computed at

2021-09-26 00:30:20

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: agm002078331).

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 agm002078331
data_agm002078331
_cell_length_a     3.17971
_cell_length_b     3.92090
_cell_length_c     6.68904
_cell_angle_alpha  87.20039
_cell_angle_beta   85.90238
_cell_angle_gamma  81.23146
_cell_volume       82.14806
_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
  P1 P 0.27394 0.57405 0.27238 1.00000
  B1 B 0.02344 0.95559 0.42913 1.00000
  B2 B 0.80363 0.33247 0.34565 1.00000
  Te1 Te 0.98311 0.95786 0.76178 1.00000
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