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TiBe4

Alexandria ALEX

Alex-ID: agm006182003 · Space group: Pm-3m (#221)

Basic Information

Formula
TiBe4
Alex-ID
agm006182003
Elements
2
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
84.30
ų
Cell a
4.3846
Å
Cell b
4.3846
Å
Cell c
4.3846
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBe4
Be
4.00 · 80.0%
Ti
1.00 · 20.0%

Energy & Stability

Energy above hull
2.1597
eV/atom
Formation energy
1.9442
eV/atom
Corrected total energy
-13.0788
eV
Raw total energy
-13.0787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
4.3179
Total magnetisation
1.5135
μB

Additional Information

Prototype ID

AB4_91_spg221

Decomposition

TiBe3 TiBe5

Computed at

2023-09-27 21:06:32

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: agm006182003).

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 agm006182003
data_agm006182003
_cell_length_a     4.38465
_cell_length_b     4.38465
_cell_length_c     4.38465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       84.29536
_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 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.00000 0.50000 0.50000 1.00000
  Be4 Be 0.50000 0.50000 0.00000 1.00000
  Ti1 Ti 0.50000 0.50000 0.50000 1.00000
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