Ca12As5N2
Alexandria ALEXAlex-ID: agm003370985 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C12_4_spg12
Ca5As3 Ca3AsN Ca
2022-02-07 07:08:34.348615
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003370985).
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 agm003370985
data_agm003370985
_cell_length_a 7.42819
_cell_length_b 8.89150
_cell_length_c 9.19037
_cell_angle_alpha 105.01350
_cell_angle_beta 90.00000
_cell_angle_gamma 114.69027
_cell_volume 528.61953
_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 0.99706 0.99413 0.17391 1.00000
Ca2 Ca 0.09611 0.67967 0.91804 1.00000
Ca3 Ca 0.58356 0.67967 0.91804 1.00000
Ca4 Ca 0.09891 0.69869 0.42706 1.00000
Ca5 Ca 0.59978 0.69869 0.42706 1.00000
Ca6 Ca 0.49900 0.99800 0.81942 1.00000
Ca7 Ca 0.50100 0.00200 0.18058 1.00000
Ca8 Ca 0.90109 0.30131 0.57294 1.00000
Ca9 Ca 0.40022 0.30131 0.57294 1.00000
Ca10 Ca 0.90389 0.32033 0.08196 1.00000
Ca11 Ca 0.41644 0.32033 0.08196 1.00000
Ca12 Ca 0.00294 0.00587 0.82609 1.00000
As1 As 0.30842 0.61684 0.65112 1.00000
As2 As 0.31383 0.62765 0.16157 1.00000
As3 As 0.00000 0.00000 0.50000 1.00000
As4 As 0.68617 0.37235 0.83843 1.00000
As5 As 0.69158 0.38316 0.34888 1.00000
N1 N 0.75385 0.00000 0.00000 1.00000
N2 N 0.24615 0.00000 0.00000 1.00000
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