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HEAS Data Platform · Materials Science Database

Ti8Co2NiBi4

Alexandria ALEX

Alex-ID: agm020170034 · Space group: I-42m (#121)

Basic Information

Formula
Ti8Co2NiBi4
Alex-ID
agm020170034
Elements
4
Sites
15
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
277.63
ų
Cell a
7.8880
Å
Cell b
7.8880
Å
Cell c
7.8880
Å
α angle
95.65
°
β angle
95.65
°
γ angle
143.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti8Co2NiBi4
Ti
8.00 · 53.3%
Co
2.00 · 13.3%
Ni
1.00 · 6.7%
Bi
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.2545
eV/atom
Corrected total energy
-102.5319
eV
Raw total energy
-102.5319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
12.5247
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4D8_128_spg121

Decomposition

Ti4CoBi2 TiCoBi Bi TiNi3

Computed at

2024-11-26 16:37:29.937944

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: agm020170034).

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 agm020170034
data_agm020170034
_cell_length_a     7.88803
_cell_length_b     7.88803
_cell_length_c     7.88803
_cell_angle_alpha  95.64774
_cell_angle_beta   95.64774
_cell_angle_gamma  143.43444
_cell_volume       277.63076
_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 0.93790 0.16600 0.61547 1.00000
  Ti2 Ti 0.55054 0.32243 0.38453 1.00000
  Ti3 Ti 0.06210 0.67757 0.22810 1.00000
  Ti4 Ti 0.44946 0.83400 0.77190 1.00000
  Ti5 Ti 0.83400 0.44946 0.77190 1.00000
  Ti6 Ti 0.67757 0.06210 0.22810 1.00000
  Ti7 Ti 0.32243 0.55054 0.38453 1.00000
  Ti8 Ti 0.16600 0.93790 0.61547 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.42027 0.12853 0.00000 1.00000
  Bi2 Bi 0.12853 0.42027 0.00000 1.00000
  Bi3 Bi 0.57973 0.57973 0.70826 1.00000
  Bi4 Bi 0.87147 0.87147 0.29174 1.00000
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