Na2Pm3ErS6
Alexandria ALEXAlex-ID: agm004642012 · 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_175_spg12
NaPm3S4 NaErS2
2022-06-27 22:48:56.892037
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004642012).
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 agm004642012
data_agm004642012
_cell_length_a 6.94533
_cell_length_b 6.94533
_cell_length_c 6.94283
_cell_angle_alpha 99.56720
_cell_angle_beta 99.56720
_cell_angle_gamma 119.93540
_cell_volume 273.75454
_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
Na1 Na 0.33436 0.66564 0.00000 1.00000
Na2 Na 0.66564 0.33436 0.00000 1.00000
Pm1 Pm 0.17063 0.82937 0.50000 1.00000
Pm2 Pm 0.82937 0.17063 0.50000 1.00000
Pm3 Pm 0.50000 0.50000 0.50000 1.00000
Er1 Er 0.00000 0.00000 0.00000 1.00000
S1 S 0.91840 0.59480 0.75546 1.00000
S2 S 0.76064 0.76064 0.24998 1.00000
S3 S 0.08160 0.40520 0.24454 1.00000
S4 S 0.59480 0.91840 0.75546 1.00000
S5 S 0.23936 0.23936 0.75002 1.00000
S6 S 0.40520 0.08160 0.24454 1.00000
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