PrTmSc2
Alexandria ALEXAlex-ID: agm005709494 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_3897_spg12
Pr PrTm2 Sc
2023-07-14 17:35:55.066986
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709494).
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
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# CIF generated by HEAS from Alexandria entry agm005709494
data_agm005709494
_cell_length_a 6.78778
_cell_length_b 6.78239
_cell_length_c 13.60368
_cell_angle_alpha 117.89165
_cell_angle_beta 86.30697
_cell_angle_gamma 62.10338
_cell_volume 455.89735
_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
Pr1 Pr 0.25312 0.00340 0.37498 1.00000
Pr2 Pr 0.74688 0.99660 0.62502 1.00000
Pr3 Pr 0.24696 0.49681 0.12471 1.00000
Pr4 Pr 0.75304 0.50319 0.87529 1.00000
Tm1 Tm 0.25111 0.50223 0.62587 1.00000
Tm2 Tm 0.74889 0.49777 0.37413 1.00000
Tm3 Tm 0.24957 0.99721 0.87389 1.00000
Tm4 Tm 0.75043 0.00279 0.12611 1.00000
Sc1 Sc 0.75255 0.99900 0.87513 1.00000
Sc2 Sc 0.24745 0.00100 0.12487 1.00000
Sc3 Sc 0.74826 0.50002 0.62483 1.00000
Sc4 Sc 0.25174 0.49998 0.37517 1.00000
Sc5 Sc 0.75112 0.49729 0.12481 1.00000
Sc6 Sc 0.24888 0.50271 0.87519 1.00000
Sc7 Sc 0.74919 0.00258 0.37522 1.00000
Sc8 Sc 0.25081 0.99742 0.62478 1.00000
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