CaGa2GeN4
Alexandria ALEXAlex-ID: agm004872008 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_36_spg42
CaGeN2 GaN
2023-01-27 20:38:18.016051
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004872008).
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 agm004872008
data_agm004872008
_cell_length_a 4.91875
_cell_length_b 4.91875
_cell_length_c 5.49256
_cell_angle_alpha 116.60191
_cell_angle_beta 116.60191
_cell_angle_gamma 89.99602
_cell_volume 102.84834
_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 0.00001 0.00001 0.00002 1.00000
Ga1 Ga 0.75004 0.25003 0.50007 1.00000
Ga2 Ga 0.25003 0.75004 0.50007 1.00000
Ge1 Ge 0.50004 0.50004 0.00008 1.00000
N1 N 0.57879 0.57879 0.73011 1.00000
N2 N 0.42128 0.84878 0.27006 1.00000
N3 N 0.84878 0.42128 0.27006 1.00000
N4 N 0.15132 0.15132 0.73011 1.00000
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