Ca5Mn(HN2)2
Alexandria ALEXAlex-ID: agm004680552 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4D5_22_spg38
CaHN Ca6Mn2HN6 Ca2HN CaH2
2022-06-22 21:46:08.258897
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004680552).
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 agm004680552
data_agm004680552
_cell_length_a 5.75787
_cell_length_b 5.47391
_cell_length_c 6.89211
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 121.73138
_cell_volume 184.75548
_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
Ca1 Ca 0.07840 0.36064 0.22550 1.00000
Ca2 Ca 0.40477 0.00000 0.50000 1.00000
Ca3 Ca 0.07840 0.36064 0.77450 1.00000
Ca4 Ca 0.71776 0.63936 0.77450 1.00000
Ca5 Ca 0.71776 0.63936 0.22550 1.00000
Mn1 Mn 0.40911 1.00000 0.00000 1.00000
H1 H 0.96312 0.56307 0.50000 1.00000
H2 H 0.40005 0.43693 0.50000 1.00000
N1 N 0.60011 1.00000 0.21144 1.00000
N2 N 0.60011 1.00000 0.78856 1.00000
N3 N 0.37513 0.31419 0.00000 1.00000
N4 N 0.06094 0.68581 0.00000 1.00000
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