Tm2Th3Zr
Alexandria ALEXAlex-ID: agm021015849 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_4664_spg12
Zr Tm2Th Th
2025-04-14 15:42:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021015849).
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 agm021015849
data_agm021015849
_cell_length_a 9.25090
_cell_length_b 9.25090
_cell_length_c 12.01229
_cell_angle_alpha 70.15283
_cell_angle_beta 109.84717
_cell_angle_gamma 158.19133
_cell_volume 358.35653
_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 0.25356 0.74644 0.87706 1.00000
Tm2 Tm 0.74644 0.25356 0.12294 1.00000
Tm3 Tm 0.92249 0.07751 0.03886 1.00000
Tm4 Tm 0.07751 0.92249 0.96114 1.00000
Th1 Th 0.24624 0.75376 0.36917 1.00000
Th2 Th 0.08393 0.91607 0.45754 1.00000
Th3 Th 0.41474 0.58526 0.28727 1.00000
Th4 Th 0.75376 0.24624 0.63083 1.00000
Th5 Th 0.58526 0.41474 0.71273 1.00000
Th6 Th 0.91607 0.08393 0.54246 1.00000
Zr1 Zr 0.41851 0.58149 0.78605 1.00000
Zr2 Zr 0.58149 0.41851 0.21395 1.00000
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