Mn2VHgH6
Alexandria ALEXAlex-ID: agm007707417 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_577_spg15
Mn4H3 VH2 Hg HgH4
2024-02-08 10:13:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007707417).
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 agm007707417
data_agm007707417
_cell_length_a 5.82518
_cell_length_b 5.82518
_cell_length_c 5.29582
_cell_angle_alpha 79.62808
_cell_angle_beta 79.62808
_cell_angle_gamma 94.16084
_cell_volume 172.85029
_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
Mn1 Mn 0.90122 0.68760 0.89480 1.00000
Mn2 Mn 0.31240 0.09878 0.60520 1.00000
Mn3 Mn 0.09878 0.31240 0.10520 1.00000
Mn4 Mn 0.68760 0.90122 0.39480 1.00000
V1 V 0.55258 0.44742 0.25000 1.00000
V2 V 0.44742 0.55258 0.75000 1.00000
Hg1 Hg 0.15263 0.84737 0.25000 1.00000
Hg2 Hg 0.84737 0.15263 0.75000 1.00000
H1 H 0.51773 0.12657 0.30427 1.00000
H2 H 0.87343 0.48227 0.19573 1.00000
H3 H 0.48227 0.87343 0.69573 1.00000
H4 H 0.12657 0.51773 0.80427 1.00000
H5 H 0.67474 0.76545 0.11635 1.00000
H6 H 0.23455 0.32526 0.38365 1.00000
H7 H 0.32526 0.23455 0.88365 1.00000
H8 H 0.76545 0.67474 0.61635 1.00000
H9 H 0.44293 0.66600 0.41682 1.00000
H10 H 0.33400 0.55707 0.08318 1.00000
H11 H 0.55707 0.33400 0.58318 1.00000
H12 H 0.66600 0.44293 0.91682 1.00000
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