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BTe

Alexandria ALEX

Alex-ID: agm004467484 · Space group: Pmn2_1 (#31)

Basic Information

Formula
BTe
Alex-ID
agm004467484
Elements
2
Sites
12
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
242.82
ų
Cell a
11.3118
Å
Cell b
3.5585
Å
Cell c
6.0324
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BTe
B
6.00 · 50.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.9060
eV/atom
Formation energy
0.9060
eV/atom
Corrected total energy
-48.0429
eV
Raw total energy
-48.0429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4335
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_2302_spg31

Decomposition

Te B

Computed at

2022-05-29 13:15:00.880948

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: agm004467484).

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 agm004467484
data_agm004467484
_cell_length_a     11.31180
_cell_length_b     3.55847
_cell_length_c     6.03241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.82080
_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
  B1 B 0.79030 0.28247 0.63437 1.00000
  B2 B 0.70970 0.71753 0.13437 1.00000
  B3 B 0.20970 0.28247 0.63437 1.00000
  B4 B 0.29030 0.71753 0.13437 1.00000
  B5 B 0.00000 0.87467 0.47992 1.00000
  B6 B 0.50000 0.12533 0.97992 1.00000
  Te1 Te 0.82051 0.20469 0.26182 1.00000
  Te2 Te 0.67949 0.79531 0.76182 1.00000
  Te3 Te 0.17949 0.20469 0.26182 1.00000
  Te4 Te 0.32051 0.79531 0.76182 1.00000
  Te5 Te 0.00000 0.36367 0.72969 1.00000
  Te6 Te 0.50000 0.63633 0.22969 1.00000
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