LaPr2(CrN2)3
Alexandria ALEXAlex-ID: agm036631010 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_1_spg12
Pr3Cr10N11 La2CrN4 PrN
2024-10-15 00:22:38.657791
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm036631010).
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}
}
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# CIF generated by HEAS from Alexandria entry agm036631010
data_agm036631010
_cell_length_a 5.78707
_cell_length_b 5.78707
_cell_length_c 5.62226
_cell_angle_alpha 80.12871
_cell_angle_beta 80.12871
_cell_angle_gamma 120.03354
_cell_volume 153.11780
_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
La1 La 0.00000 0.00000 0.50000 1.00000
Pr1 Pr 0.66642 0.33358 0.50000 1.00000
Pr2 Pr 0.33358 0.66642 0.50000 1.00000
Cr1 Cr 0.83064 0.16936 0.00000 1.00000
Cr2 Cr 0.16936 0.83064 0.00000 1.00000
Cr3 Cr 0.50000 0.50000 0.00000 1.00000
N1 N 0.56294 0.89826 0.80506 1.00000
N2 N 0.76535 0.76535 0.19717 1.00000
N3 N 0.43706 0.10174 0.19494 1.00000
N4 N 0.89826 0.56294 0.80506 1.00000
N5 N 0.23465 0.23465 0.80283 1.00000
N6 N 0.10174 0.43706 0.19494 1.00000
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