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HEAS Data Platform · Materials Science Database

Ti2BIr6

Alexandria ALEX

Alex-ID: agm002138124 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Ti2BIr6
Alex-ID
agm002138124
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
126.11
ų
Cell a
5.6289
Å
Cell b
5.6289
Å
Cell c
5.6289
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2BIr6
B
1.00 · 11.1%
Ir
6.00 · 66.7%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6911
eV/atom
Corrected total energy
-81.8534
eV
Raw total energy
-81.8534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Ti2BIr6

Computed at

2018-06-03 17:26:33

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: agm002138124).

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 agm002138124
data_agm002138124
_cell_length_a     5.62886
_cell_length_b     5.62885
_cell_length_c     5.62885
_cell_angle_alpha  59.99995
_cell_angle_beta   59.99995
_cell_angle_gamma  59.99995
_cell_volume       126.10862
_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
  B1 B 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.24091 0.75909 0.75909 1.00000
  Ir2 Ir 0.75909 0.75909 0.24091 1.00000
  Ir3 Ir 0.24091 0.75909 0.24091 1.00000
  Ir4 Ir 0.75909 0.24091 0.24091 1.00000
  Ir5 Ir 0.75909 0.24091 0.75909 1.00000
  Ir6 Ir 0.24091 0.24091 0.75909 1.00000
  Ti1 Ti 0.25000 0.25000 0.25000 1.00000
  Ti2 Ti 0.75000 0.75000 0.75000 1.00000
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