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TiBe8Co3

Alexandria ALEX

Alex-ID: agm006016136 · Space group: P3m1 (#156)

Basic Information

Formula
TiBe8Co3
Alex-ID
agm006016136
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
106.09
ų
Cell a
4.2171
Å
Cell b
4.2171
Å
Cell c
6.8881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiBe8Co3
Ti
1.00 · 8.3%
Be
8.00 · 66.7%
Co
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.3002
eV/atom
Corrected total energy
-62.6783
eV
Raw total energy
-62.6783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.8715
Total magnetisation
0.9063
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

TiBe4Co Be2Co

Computed at

2023-09-07 17:51:16.034879

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: agm006016136).

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 agm006016136
data_agm006016136
_cell_length_a     4.21715
_cell_length_b     4.21715
_cell_length_c     6.88814
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.08905
_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 0.00000 0.00000 0.56172 1.00000
  Be1 Be 0.33333 0.66667 0.49563 1.00000
  Be2 Be 0.33333 0.66667 0.00150 1.00000
  Be3 Be 0.50377 0.00754 0.76377 1.00000
  Be4 Be 0.50377 0.49623 0.76377 1.00000
  Be5 Be 0.99246 0.49623 0.76377 1.00000
  Be6 Be 0.16434 0.32869 0.23869 1.00000
  Be7 Be 0.16434 0.83566 0.23869 1.00000
  Be8 Be 0.67131 0.83566 0.23869 1.00000
  Co1 Co 0.66667 0.33333 0.44614 1.00000
  Co2 Co 0.66667 0.33333 0.06064 1.00000
  Co3 Co 0.00000 0.00000 0.92704 1.00000
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