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Ti6Be8Ni

Alexandria ALEX

Alex-ID: agm072376124 · Space group: P1 (#1)

Basic Information

Formula
Ti6Be8Ni
Alex-ID
agm072376124
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
178.88
ų
Cell a
5.0621
Å
Cell b
6.3558
Å
Cell c
6.3113
Å
α angle
67.63
°
β angle
74.21
°
γ angle
76.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti6Be8Ni
Ti
6.00 · 40.0%
Be
8.00 · 53.3%
Ni
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0944
eV/atom
Formation energy
-0.1287
eV/atom
Corrected total energy
-84.8941
eV
Raw total energy
-84.8941
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
10.9263
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

AB6C8_616_spg1

Decomposition

Ti6Be15Ni8 TiBe2 Ti

Computed at

2024-10-05 11:37:03.513114

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: agm072376124).

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 agm072376124
data_agm072376124
_cell_length_a     5.06210
_cell_length_b     6.35584
_cell_length_c     6.31132
_cell_angle_alpha  67.62562
_cell_angle_beta   74.21462
_cell_angle_gamma  76.75616
_cell_volume       178.88400
_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 0.83710 0.68357 0.78756 1.00000
  Ti2 Ti 0.28169 0.42892 0.55842 1.00000
  Ti3 Ti 0.12102 0.21295 0.03839 1.00000
  Ti4 Ti 0.22081 0.02301 0.50971 1.00000
  Ti5 Ti 0.75227 0.27423 0.74778 1.00000
  Ti6 Ti 0.92587 0.49864 0.26344 1.00000
  Be1 Be 0.33070 0.61713 0.85177 1.00000
  Be2 Be 0.72065 0.08974 0.43999 1.00000
  Be3 Be 0.45635 0.98849 0.81828 1.00000
  Be4 Be 0.40195 0.71906 0.15167 1.00000
  Be5 Be 0.99711 0.82494 0.33643 1.00000
  Be6 Be 0.59088 0.70800 0.48919 1.00000
  Be7 Be 0.52175 0.35226 0.15090 1.00000
  Be8 Be 0.05210 0.88295 0.95729 1.00000
  Ni1 Ni 0.63793 0.97760 0.14419 1.00000
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