Ti11Ir4Rh9
Alexandria ALEXAlex-ID: agm034157745 · Space group: C2/c (#15)
Basic Information
Formula
Ti11Ir4Rh9
Alex-ID
agm034157745
Elements
3
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
716.41
ų
Cell a
7.4195
Å
Cell b
7.4195
Å
Cell c
14.3526
Å
α angle
87.94
°
β angle
92.06
°
γ angle
65.33
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti11Ir4Rh9
Ti
22.00 · 45.8%
Ir
8.00 · 16.7%
Rh
18.00 · 37.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.8124
eV/atom
Corrected total energy
-415.8990
eV
Raw total energy
-415.8990
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4894
Total magnetisation
-0.0006
μB
Additional Information
Prototype ID
A4B9C11_2_spg15
Decomposition
Ti11Ir4Rh9
Computed at
2025-01-19 13:59:38
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: agm034157745).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034157745
data_agm034157745
_cell_length_a 7.41949
_cell_length_b 7.41949
_cell_length_c 14.35257
_cell_angle_alpha 87.93870
_cell_angle_beta 92.06130
_cell_angle_gamma 65.33442
_cell_volume 716.40718
_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 0.00000 0.50000 1.00000
Ti2 Ti 0.00000 0.50000 0.00000 1.00000
Ti3 Ti 0.76021 0.76021 0.25000 1.00000
Ti4 Ti 0.23979 0.23979 0.75000 1.00000
Ti5 Ti 0.40491 0.40491 0.25000 1.00000
Ti6 Ti 0.59509 0.59509 0.75000 1.00000
Ti7 Ti 0.64376 0.15908 0.99512 1.00000
Ti8 Ti 0.15908 0.64376 0.50488 1.00000
Ti9 Ti 0.35624 0.84092 0.00488 1.00000
Ti10 Ti 0.84092 0.35624 0.49512 1.00000
Ti11 Ti 0.70884 0.45084 0.12340 1.00000
Ti12 Ti 0.45084 0.70884 0.37660 1.00000
Ti13 Ti 0.29116 0.54916 0.87660 1.00000
Ti14 Ti 0.54916 0.29116 0.62340 1.00000
Ti15 Ti 0.33619 0.12450 0.13302 1.00000
Ti16 Ti 0.12450 0.33619 0.36698 1.00000
Ti17 Ti 0.66381 0.87550 0.86698 1.00000
Ti18 Ti 0.87550 0.66381 0.63302 1.00000
Ti19 Ti 0.05367 0.82859 0.13891 1.00000
Ti20 Ti 0.82859 0.05367 0.36109 1.00000
Ti21 Ti 0.94633 0.17141 0.86109 1.00000
Ti22 Ti 0.17141 0.94633 0.63891 1.00000
Ir1 Ir 0.20107 0.29573 0.56633 1.00000
Ir2 Ir 0.29573 0.20107 0.93367 1.00000
Ir3 Ir 0.79893 0.70427 0.43367 1.00000
Ir4 Ir 0.70427 0.79893 0.06633 1.00000
Ir5 Ir 0.48312 0.35146 0.43658 1.00000
Ir6 Ir 0.35146 0.48312 0.06342 1.00000
Ir7 Ir 0.51688 0.64854 0.56342 1.00000
Ir8 Ir 0.64854 0.51688 0.93658 1.00000
Rh1 Rh 0.08604 0.08604 0.25000 1.00000
Rh2 Rh 0.91396 0.91396 0.75000 1.00000
Rh3 Rh 0.04506 0.46454 0.18196 1.00000
Rh4 Rh 0.46454 0.04506 0.31804 1.00000
Rh5 Rh 0.95494 0.53546 0.81804 1.00000
Rh6 Rh 0.53546 0.95494 0.68196 1.00000
Rh7 Rh 0.70213 0.11872 0.17652 1.00000
Rh8 Rh 0.11872 0.70213 0.32348 1.00000
Rh9 Rh 0.29787 0.88128 0.82348 1.00000
Rh10 Rh 0.88128 0.29787 0.67652 1.00000
Rh11 Rh 0.42032 0.74994 0.19321 1.00000
Rh12 Rh 0.74994 0.42032 0.30679 1.00000
Rh13 Rh 0.57968 0.25006 0.80679 1.00000
Rh14 Rh 0.25006 0.57968 0.69321 1.00000
Rh15 Rh 0.83320 0.00545 0.54746 1.00000
Rh16 Rh 0.00545 0.83320 0.95254 1.00000
Rh17 Rh 0.16680 0.99455 0.45254 1.00000
Rh18 Rh 0.99455 0.16680 0.04746 1.00000
