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Ti2Al2CrB2Ir3

Alexandria ALEX

Alex-ID: agm010743752 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ti2Al2CrB2Ir3
Alex-ID
agm010743752
Elements
5
Sites
20
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
260.39
ų
Cell a
3.4637
Å
Cell b
8.6373
Å
Cell c
8.7042
Å
α angle
89.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ti2Al2CrB2Ir3
Ti
4.00 · 20.0%
Al
4.00 · 20.0%
Cr
2.00 · 10.0%
B
4.00 · 20.0%
Ir
6.00 · 30.0%

Energy & Stability

Energy above hull
0.4559
eV/atom
Formation energy
-0.4458
eV/atom
Corrected total energy
-154.6009
eV
Raw total energy
-154.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
11.9960
Total magnetisation
5.7749
μB

Additional Information

Prototype ID

AB2C2D2E3_4_spg10

Decomposition

Ti2Cr3B4 TiAlIr2 TiB2 AlIr

Computed at

2024-06-24 11:52:23.881703

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: agm010743752).

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 agm010743752
data_agm010743752
_cell_length_a     3.46368
_cell_length_b     8.63729
_cell_length_c     8.70424
_cell_angle_alpha  89.46717
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       260.39201
_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 0.68178 0.82860 1.00000
  Ti2 Ti 0.00000 0.31822 0.17140 1.00000
  Ti3 Ti 0.00000 0.17094 0.68063 1.00000
  Ti4 Ti 0.00000 0.82906 0.31937 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.56828 0.29587 1.00000
  Al4 Al 0.50000 0.43172 0.70413 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.12351 0.36799 1.00000
  B2 B 0.00000 0.87649 0.63201 1.00000
  B3 B 0.00000 0.62553 0.12992 1.00000
  B4 B 0.00000 0.37447 0.87008 1.00000
  Ir1 Ir 0.50000 0.06269 0.21595 1.00000
  Ir2 Ir 0.50000 0.93731 0.78405 1.00000
  Ir3 Ir 0.50000 0.28351 0.43498 1.00000
  Ir4 Ir 0.50000 0.71649 0.56502 1.00000
  Ir5 Ir 0.50000 0.22257 0.93040 1.00000
  Ir6 Ir 0.50000 0.77743 0.06960 1.00000
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