CaPm2Tl
Alexandria ALEXAlex-ID: agm003622945 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_2450_spg11
CaPmTl Pm
2022-04-14 06:24:12.557161
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003622945).
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 agm003622945
data_agm003622945
_cell_length_a 5.37800
_cell_length_b 6.97263
_cell_length_c 14.12300
_cell_angle_alpha 77.38843
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 516.81828
_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
Ca1 Ca 0.24976 0.47872 0.20731 1.00000
Ca2 Ca 0.75024 0.52128 0.79269 1.00000
Ca3 Ca 0.74976 0.02128 0.29269 1.00000
Ca4 Ca 0.25024 0.97872 0.70731 1.00000
Pm1 Pm 0.75021 0.99889 0.87991 1.00000
Pm2 Pm 0.24979 0.00111 0.12009 1.00000
Pm3 Pm 0.25021 0.50111 0.62009 1.00000
Pm4 Pm 0.74979 0.49889 0.37991 1.00000
Pm5 Pm 0.74991 0.34651 0.05408 1.00000
Pm6 Pm 0.25009 0.65349 0.94592 1.00000
Pm7 Pm 0.24991 0.15349 0.44592 1.00000
Pm8 Pm 0.75009 0.84651 0.55408 1.00000
Tl1 Tl 0.75022 0.26460 0.61270 1.00000
Tl2 Tl 0.24978 0.73540 0.38730 1.00000
Tl3 Tl 0.25022 0.23540 0.88730 1.00000
Tl4 Tl 0.74978 0.76460 0.11270 1.00000
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