Y3GeSe2N3
Alexandria ALEXAlex-ID: agm034963822 · Space group: R-3 (#148)
Basic Information
Formula
Y3GeSe2N3
Alex-ID
agm034963822
Elements
4
Sites
54
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,041.37
ų
Cell a
11.3734
Å
Cell b
11.3734
Å
Cell c
11.3734
Å
α angle
111.45
°
β angle
111.45
°
γ angle
111.45
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y3GeSe2N3
Y
18.00 · 33.3%
Ge
6.00 · 11.1%
Se
12.00 · 22.2%
N
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0201
eV/atom
Formation energy
-1.4582
eV/atom
Corrected total energy
-407.8111
eV
Raw total energy
-407.8111
eV
Electronic Structure
Indirect band gap
2.2413
eV
Direct band gap
2.2460
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D3_24_spg148
Decomposition
Ge3N4 Y4Se3N2 YN
Computed at
2024-09-20 14:22:38.202005
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034963822).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm034963822
data_agm034963822
_cell_length_a 11.37338
_cell_length_b 11.37338
_cell_length_c 11.37338
_cell_angle_alpha 111.44943
_cell_angle_beta 111.44943
_cell_angle_gamma 111.44943
_cell_volume 1041.36601
_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
Y1 Y 0.11764 0.96089 0.23897 1.00000
Y2 Y 0.29003 0.67768 0.38525 1.00000
Y3 Y 0.88236 0.03911 0.76103 1.00000
Y4 Y 0.32232 0.61475 0.70997 1.00000
Y5 Y 0.82419 0.54808 0.03725 1.00000
Y6 Y 0.70997 0.32232 0.61475 1.00000
Y7 Y 0.96089 0.23897 0.11764 1.00000
Y8 Y 0.03911 0.76103 0.88236 1.00000
Y9 Y 0.45192 0.96275 0.17581 1.00000
Y10 Y 0.38525 0.29003 0.67768 1.00000
Y11 Y 0.54808 0.03725 0.82419 1.00000
Y12 Y 0.23897 0.11764 0.96089 1.00000
Y13 Y 0.03725 0.82419 0.54808 1.00000
Y14 Y 0.61475 0.70997 0.32232 1.00000
Y15 Y 0.17581 0.45192 0.96275 1.00000
Y16 Y 0.76103 0.88236 0.03911 1.00000
Y17 Y 0.96275 0.17581 0.45192 1.00000
Y18 Y 0.67768 0.38525 0.29003 1.00000
Ge1 Ge 0.29843 0.39946 0.20976 1.00000
Ge2 Ge 0.60054 0.79024 0.70157 1.00000
Ge3 Ge 0.39946 0.20976 0.29843 1.00000
Ge4 Ge 0.79024 0.70157 0.60054 1.00000
Ge5 Ge 0.20976 0.29843 0.39946 1.00000
Ge6 Ge 0.70157 0.60054 0.79024 1.00000
Se1 Se 0.29035 0.87364 0.83381 1.00000
Se2 Se 0.83381 0.29035 0.87364 1.00000
Se3 Se 0.01715 0.46315 0.68819 1.00000
Se4 Se 0.68819 0.01715 0.46315 1.00000
Se5 Se 0.53685 0.31181 0.98285 1.00000
Se6 Se 0.31181 0.98285 0.53685 1.00000
Se7 Se 0.12636 0.16619 0.70965 1.00000
Se8 Se 0.16619 0.70965 0.12636 1.00000
Se9 Se 0.70965 0.12636 0.16619 1.00000
Se10 Se 0.46315 0.68819 0.01715 1.00000
Se11 Se 0.98285 0.53685 0.31181 1.00000
Se12 Se 0.87364 0.83381 0.29035 1.00000
N1 N 0.42363 0.78294 0.63936 1.00000
N2 N 0.75854 0.99280 0.88625 1.00000
N3 N 0.23086 0.43022 0.33764 1.00000
N4 N 0.24146 0.00720 0.11375 1.00000
N5 N 0.11375 0.24146 0.00720 1.00000
N6 N 0.76914 0.56978 0.66236 1.00000
N7 N 0.00720 0.11375 0.24146 1.00000
N8 N 0.99280 0.88625 0.75854 1.00000
N9 N 0.43022 0.33764 0.23086 1.00000
N10 N 0.88625 0.75854 0.99280 1.00000
N11 N 0.56978 0.66236 0.76914 1.00000
N12 N 0.21706 0.36064 0.57637 1.00000
N13 N 0.78294 0.63936 0.42363 1.00000
N14 N 0.66236 0.76914 0.56978 1.00000
N15 N 0.57637 0.21706 0.36064 1.00000
N16 N 0.33764 0.23086 0.43022 1.00000
N17 N 0.36064 0.57637 0.21706 1.00000
N18 N 0.63936 0.42363 0.78294 1.00000
