Ca2Mn5H2
Alexandria ALEXAlex-ID: agm007143564 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_2087_spg12
Ca Mn CaH2
2024-06-24 12:01:54.074812
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007143564).
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 agm007143564
data_agm007143564
_cell_length_a 8.53856
_cell_length_b 8.53856
_cell_length_c 5.48766
_cell_angle_alpha 93.20910
_cell_angle_beta 93.20910
_cell_angle_gamma 38.17830
_cell_volume 246.86493
_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 0.36583 0.36583 0.45779 1.00000
Ca2 Ca 0.63417 0.63417 0.54221 1.00000
Ca3 Ca 0.83398 0.83398 0.50264 1.00000
Ca4 Ca 0.16602 0.16602 0.49736 1.00000
Mn1 Mn 0.75927 0.24026 0.75873 1.00000
Mn2 Mn 0.75974 0.24073 0.24127 1.00000
Mn3 Mn 0.24026 0.75927 0.75873 1.00000
Mn4 Mn 0.24073 0.75974 0.24127 1.00000
Mn5 Mn 0.89498 0.89498 0.00511 1.00000
Mn6 Mn 0.10502 0.10502 0.99489 1.00000
Mn7 Mn 0.38840 0.38840 0.97090 1.00000
Mn8 Mn 0.61160 0.61160 0.02910 1.00000
Mn9 Mn 0.00000 0.50000 0.00000 1.00000
Mn10 Mn 0.50000 0.00000 0.00000 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
H2 H 0.50000 0.50000 0.00000 1.00000
H3 H 0.71315 0.71315 0.16801 1.00000
H4 H 0.28685 0.28685 0.83199 1.00000
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