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Ti2CdBIr6

Alexandria ALEX

Alex-ID: agm013307181 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ti2CdBIr6
Alex-ID
agm013307181
Elements
4
Sites
20
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
377.82
ų
Cell a
5.2960
Å
Cell b
8.2666
Å
Cell c
8.6299
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2CdBIr6
Ti
4.00 · 20.0%
Cd
2.00 · 10.0%
B
2.00 · 10.0%
Ir
12.00 · 60.0%

Energy & Stability

Energy above hull
0.4980
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-155.6857
eV
Raw total energy
-155.6857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
10.9136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_639_spg59

Decomposition

Cd(BIr)2 Cd41Ir8 Ti4BIr12 TiB2

Computed at

2024-05-28 09:58:04.455665

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: agm013307181).

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 agm013307181
data_agm013307181
_cell_length_a     5.29601
_cell_length_b     8.26664
_cell_length_c     8.62989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.81818
_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 0.50000 0.31432 0.61272 1.00000
  Ti2 Ti 0.00000 0.81432 0.38728 1.00000
  Ti3 Ti 0.50000 0.68568 0.61272 1.00000
  Ti4 Ti 0.00000 0.18568 0.38728 1.00000
  Cd1 Cd 0.00000 0.00000 0.90896 1.00000
  Cd2 Cd 0.50000 0.50000 0.09104 1.00000
  B1 B 0.50000 0.00000 0.40384 1.00000
  B2 B 0.00000 0.50000 0.59616 1.00000
  Ir1 Ir 0.50000 0.24400 0.31286 1.00000
  Ir2 Ir 0.50000 0.75600 0.31286 1.00000
  Ir3 Ir 0.00000 0.25600 0.68714 1.00000
  Ir4 Ir 0.00000 0.74400 0.68714 1.00000
  Ir5 Ir 0.74442 0.00000 0.60041 1.00000
  Ir6 Ir 0.25558 0.00000 0.60041 1.00000
  Ir7 Ir 0.75768 0.00000 0.19331 1.00000
  Ir8 Ir 0.24232 0.00000 0.19331 1.00000
  Ir9 Ir 0.25768 0.50000 0.80669 1.00000
  Ir10 Ir 0.74232 0.50000 0.80669 1.00000
  Ir11 Ir 0.75558 0.50000 0.39959 1.00000
  Ir12 Ir 0.24442 0.50000 0.39959 1.00000
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