MnCrH4
Alexandria ALEXAlex-ID: agm078858910 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_451_spg2
MnCrH2 H2
2025-05-26 22:10:18
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078858910).
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 agm078858910
data_agm078858910
_cell_length_a 3.99771
_cell_length_b 4.52799
_cell_length_c 4.71394
_cell_angle_alpha 90.00000
_cell_angle_beta 113.25082
_cell_angle_gamma 90.00000
_cell_volume 78.39985
_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 0.60696 0.25000 0.15365 1.00000
Mn2 Mn 0.39304 0.75000 0.84635 1.00000
Cr1 Cr 0.73359 0.75000 0.47217 1.00000
Cr2 Cr 0.26641 0.25000 0.52783 1.00000
H1 H 0.35304 0.95201 0.13494 1.00000
H2 H 0.64696 0.04799 0.86506 1.00000
H3 H 0.64696 0.45201 0.86506 1.00000
H4 H 0.35304 0.54799 0.13494 1.00000
H5 H 0.79036 0.25000 0.53420 1.00000
H6 H 0.20964 0.75000 0.46580 1.00000
H7 H 0.99148 0.75000 0.87020 1.00000
H8 H 0.00852 0.25000 0.12980 1.00000
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