PmH2ClO2
Alexandria ALEXAlex-ID: agm077806003 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D2_879_spg2
PmClO H2O
2025-01-09 14:53:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm077806003).
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 agm077806003
data_agm077806003
_cell_length_a 4.13585
_cell_length_b 4.44335
_cell_length_c 9.12361
_cell_angle_alpha 95.53481
_cell_angle_beta 93.58155
_cell_angle_gamma 90.76711
_cell_volume 166.52556
_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
Pm1 Pm 0.23359 0.22200 0.88603 1.00000
Pm2 Pm 0.76641 0.77800 0.11397 1.00000
H1 H 0.37371 0.56072 0.63596 1.00000
H2 H 0.62629 0.43928 0.36404 1.00000
H3 H 0.77948 0.73358 0.45516 1.00000
H4 H 0.22052 0.26642 0.54484 1.00000
Cl1 Cl 0.28875 0.10306 0.30152 1.00000
Cl2 Cl 0.71125 0.89694 0.69848 1.00000
O1 O 0.78743 0.60544 0.36140 1.00000
O2 O 0.21257 0.39456 0.63860 1.00000
O3 O 0.75056 0.26185 0.01256 1.00000
O4 O 0.24944 0.73815 0.98744 1.00000
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