Tm2ZrIr3
Alexandria ALEXAlex-ID: agm017014174 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_251_spg43
Tm5ZrIr6 ZrIr
2025-04-15 11:45:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017014174).
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
@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…
# CIF generated by HEAS from Alexandria entry agm017014174
data_agm017014174
_cell_length_a 5.82387
_cell_length_b 14.02644
_cell_length_c 6.90785
_cell_angle_alpha 90.00000
_cell_angle_beta 126.37778
_cell_angle_gamma 90.00000
_cell_volume 454.32292
_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
Tm1 Tm 0.25287 0.25088 0.62658 1.00000
Tm2 Tm 0.25287 0.24912 0.12658 1.00000
Tm3 Tm 0.24486 0.58350 0.62254 1.00000
Tm4 Tm 0.24486 0.91650 0.12254 1.00000
Tm5 Tm 0.75514 0.08350 0.87746 1.00000
Tm6 Tm 0.75514 0.41650 0.37746 1.00000
Tm7 Tm 0.74713 0.75088 0.87342 1.00000
Tm8 Tm 0.74713 0.74912 0.37342 1.00000
Zr1 Zr 0.25033 0.91603 0.62528 1.00000
Zr2 Zr 0.25033 0.58397 0.12528 1.00000
Zr3 Zr 0.74967 0.41603 0.87472 1.00000
Zr4 Zr 0.74967 0.08397 0.37472 1.00000
Ir1 Ir 0.25134 0.42074 0.36607 1.00000
Ir2 Ir 0.25134 0.07926 0.86607 1.00000
Ir3 Ir 0.24970 0.07913 0.38531 1.00000
Ir4 Ir 0.24970 0.42087 0.88531 1.00000
Ir5 Ir 0.24620 0.75015 0.37331 1.00000
Ir6 Ir 0.24620 0.74985 0.87331 1.00000
Ir7 Ir 0.75380 0.25015 0.12669 1.00000
Ir8 Ir 0.75380 0.24985 0.62669 1.00000
Ir9 Ir 0.75030 0.57913 0.11469 1.00000
Ir10 Ir 0.75030 0.92087 0.61469 1.00000
Ir11 Ir 0.74866 0.92074 0.13393 1.00000
Ir12 Ir 0.74866 0.57926 0.63393 1.00000
