ErV2HS5
Alexandria ALEXAlex-ID: agm007125987 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_236_spg36
V2S3 H3S V5S8 Er2S3
2024-06-24 12:06:52.353744
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007125987).
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 agm007125987
data_agm007125987
_cell_length_a 9.00283
_cell_length_b 9.00283
_cell_length_c 9.84283
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 157.82594
_cell_volume 301.09546
_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
Er1 Er 0.69984 0.30016 0.51145 1.00000
Er2 Er 0.30016 0.69984 0.01145 1.00000
V1 V 0.61632 0.38368 0.20101 1.00000
V2 V 0.43070 0.56930 0.30712 1.00000
V3 V 0.38368 0.61632 0.70101 1.00000
V4 V 0.56930 0.43070 0.80712 1.00000
H1 H 0.98046 0.01954 0.05512 1.00000
H2 H 0.01954 0.98046 0.55512 1.00000
S1 S 0.14078 0.85922 0.00625 1.00000
S2 S 0.84566 0.15434 0.19595 1.00000
S3 S 0.00713 0.99287 0.18745 1.00000
S4 S 0.19853 0.80147 0.29558 1.00000
S5 S 0.55156 0.44844 0.41611 1.00000
S6 S 0.85922 0.14078 0.50625 1.00000
S7 S 0.15434 0.84566 0.69595 1.00000
S8 S 0.99287 0.00713 0.68745 1.00000
S9 S 0.80147 0.19853 0.79558 1.00000
S10 S 0.44844 0.55156 0.91611 1.00000
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