Ti11Mn9Ir4
Alexandria ALEXAlex-ID: agm033130401 · Space group: C2/c (#15)
Basic Information
Formula
Ti11Mn9Ir4
Alex-ID
agm033130401
Elements
3
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
653.20
ų
Cell a
7.3626
Å
Cell b
7.3626
Å
Cell c
14.1279
Å
α angle
85.08
°
β angle
94.92
°
γ angle
59.97
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ti11Mn9Ir4
Ti
22.00 · 45.8%
Mn
18.00 · 37.5%
Ir
8.00 · 16.7%
Energy & Stability
Energy above hull
0.0317
eV/atom
Formation energy
-0.5174
eV/atom
Corrected total energy
-434.4647
eV
Raw total energy
-434.4647
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
30.7754
Total magnetisation
1.4581
μB
Additional Information
Prototype ID
A4B9C11_2_spg15
Decomposition
Ti2MnIr TiMn2 Ti4Mn3Ir
Computed at
2025-01-25 09:30:10
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: agm033130401).
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 agm033130401
data_agm033130401
_cell_length_a 7.36260
_cell_length_b 7.36260
_cell_length_c 14.12791
_cell_angle_alpha 85.07965
_cell_angle_beta 94.92035
_cell_angle_gamma 59.97012
_cell_volume 653.20285
_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 0.00000 1.00000
Ti2 Ti 0.00000 0.50000 0.50000 1.00000
Ti3 Ti 0.74973 0.74973 0.75000 1.00000
Ti4 Ti 0.25027 0.25027 0.25000 1.00000
Ti5 Ti 0.41647 0.41647 0.75000 1.00000
Ti6 Ti 0.58353 0.58353 0.25000 1.00000
Ti7 Ti 0.67890 0.16055 0.49994 1.00000
Ti8 Ti 0.16055 0.67890 0.00006 1.00000
Ti9 Ti 0.32110 0.83945 0.50006 1.00000
Ti10 Ti 0.83945 0.32110 0.99994 1.00000
Ti11 Ti 0.72505 0.44098 0.63310 1.00000
Ti12 Ti 0.44098 0.72505 0.86690 1.00000
Ti13 Ti 0.27495 0.55902 0.36690 1.00000
Ti14 Ti 0.55902 0.27495 0.13310 1.00000
Ti15 Ti 0.36299 0.12209 0.63324 1.00000
Ti16 Ti 0.12209 0.36299 0.86676 1.00000
Ti17 Ti 0.63701 0.87791 0.36676 1.00000
Ti18 Ti 0.87791 0.63701 0.13324 1.00000
Ti19 Ti 0.04325 0.80187 0.63108 1.00000
Ti20 Ti 0.80187 0.04325 0.86892 1.00000
Ti21 Ti 0.95675 0.19813 0.36892 1.00000
Ti22 Ti 0.19813 0.95675 0.13108 1.00000
Mn1 Mn 0.08161 0.08161 0.75000 1.00000
Mn2 Mn 0.91839 0.91839 0.25000 1.00000
Mn3 Mn 0.06234 0.43463 0.68798 1.00000
Mn4 Mn 0.43463 0.06234 0.81202 1.00000
Mn5 Mn 0.93766 0.56537 0.31202 1.00000
Mn6 Mn 0.56537 0.93766 0.18798 1.00000
Mn7 Mn 0.73299 0.10290 0.68850 1.00000
Mn8 Mn 0.10290 0.73299 0.81150 1.00000
Mn9 Mn 0.26701 0.89710 0.31150 1.00000
Mn10 Mn 0.89710 0.26701 0.18850 1.00000
Mn11 Mn 0.39209 0.77334 0.68813 1.00000
Mn12 Mn 0.77334 0.39209 0.81187 1.00000
Mn13 Mn 0.60791 0.22666 0.31187 1.00000
Mn14 Mn 0.22666 0.60791 0.18813 1.00000
Mn15 Mn 0.85571 0.97837 0.06506 1.00000
Mn16 Mn 0.97837 0.85571 0.43494 1.00000
Mn17 Mn 0.14429 0.02163 0.93494 1.00000
Mn18 Mn 0.02163 0.14429 0.56506 1.00000
Ir1 Ir 0.18776 0.31279 0.06302 1.00000
Ir2 Ir 0.31279 0.18776 0.43698 1.00000
Ir3 Ir 0.81224 0.68721 0.93698 1.00000
Ir4 Ir 0.68721 0.81224 0.56302 1.00000
Ir5 Ir 0.47863 0.35448 0.93698 1.00000
Ir6 Ir 0.35448 0.47863 0.56302 1.00000
Ir7 Ir 0.52137 0.64552 0.06302 1.00000
Ir8 Ir 0.64552 0.52137 0.43698 1.00000
