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TiBe2

Alexandria ALEX

Alex-ID: agm002138461 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TiBe2
Alex-ID
agm002138461
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
133.01
ų
Cell a
4.5574
Å
Cell b
4.5575
Å
Cell c
7.3944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBe2
Be
8.00 · 66.7%
Ti
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.1975
eV/atom
Corrected total energy
-63.7594
eV
Raw total energy
-63.7594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
4.5353
Total magnetisation
4.2496
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

TiBe2

Computed at

2018-06-11 01:41:34

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: agm002138461).

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 agm002138461
data_agm002138461
_cell_length_a     4.55742
_cell_length_b     4.55746
_cell_length_c     7.39444
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99966
_cell_volume       133.00855
_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 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.50000 1.00000
  Be3 Be 0.16872 0.83129 0.75000 1.00000
  Be4 Be 0.83129 0.66257 0.25000 1.00000
  Be5 Be 0.33743 0.16871 0.25000 1.00000
  Be6 Be 0.66257 0.83129 0.75000 1.00000
  Be7 Be 0.16871 0.33743 0.75000 1.00000
  Be8 Be 0.83128 0.16871 0.25000 1.00000
  Ti1 Ti 0.66667 0.33333 0.93490 1.00000
  Ti2 Ti 0.33333 0.66667 0.43490 1.00000
  Ti3 Ti 0.33333 0.66667 0.06510 1.00000
  Ti4 Ti 0.66667 0.33333 0.56510 1.00000
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