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Ti8BeSb2

Alexandria ALEX

Alex-ID: agm003526554 · Space group: C2/m (#12)

Basic Information

Formula
Ti8BeSb2
Alex-ID
agm003526554
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.95
ų
Cell a
4.6549
Å
Cell b
5.3521
Å
Cell c
8.4157
Å
α angle
107.86
°
β angle
106.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8BeSb2
Ti
8.00 · 72.7%
Be
1.00 · 9.1%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1738
eV/atom
Formation energy
-0.1551
eV/atom
Corrected total energy
-76.8365
eV
Raw total energy
-76.8365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0243
eV
DOS at Fermi level
13.7697
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

Ti6BeSb2 Ti

Computed at

2022-03-13 18:33:19.322613

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: agm003526554).

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 agm003526554
data_agm003526554
_cell_length_a     4.65493
_cell_length_b     5.35208
_cell_length_c     8.41573
_cell_angle_alpha  107.86094
_cell_angle_beta   106.05508
_cell_angle_gamma  90.00000
_cell_volume       190.95064
_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
  Ti1 Ti 0.41614 0.52327 0.83228 1.00000
  Ti2 Ti 0.64683 0.03679 0.29366 1.00000
  Ti3 Ti 0.77087 0.67737 0.54174 1.00000
  Ti4 Ti 0.99933 0.24154 0.99865 1.00000
  Ti5 Ti 0.22913 0.32263 0.45826 1.00000
  Ti6 Ti 0.35317 0.96321 0.70634 1.00000
  Ti7 Ti 0.58386 0.47673 0.16772 1.00000
  Ti8 Ti 0.00067 0.75846 0.00135 1.00000
  Be1 Be 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83193 0.25678 0.66387 1.00000
  Sb2 Sb 0.16807 0.74322 0.33613 1.00000
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