Nd3GeSe2N3
Alexandria ALEXAlex-ID: agm033571265 · Space group: R-3 (#148)
Basic Information
Formula
Nd3GeSe2N3
Alex-ID
agm033571265
Elements
4
Sites
54
Space group
R-3 (#148)
Crystal system
trigonal
Volume
1,131.08
ų
Cell a
11.6610
Å
Cell b
11.6610
Å
Cell c
11.6610
Å
α angle
111.29
°
β angle
111.29
°
γ angle
111.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Nd3GeSe2N3
Nd
18.00 · 33.3%
Ge
6.00 · 11.1%
Se
12.00 · 22.2%
N
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.4205
eV/atom
Corrected total energy
-375.3458
eV
Raw total energy
-375.3458
eV
Electronic Structure
Indirect band gap
2.0747
eV
Direct band gap
2.1120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D3_24_spg148
Decomposition
Nd3GeSe2N3
Computed at
2024-09-20 18:38:27.998644
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: agm033571265).
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 agm033571265
data_agm033571265
_cell_length_a 11.66099
_cell_length_b 11.66099
_cell_length_c 11.66099
_cell_angle_alpha 111.28860
_cell_angle_beta 111.28860
_cell_angle_gamma 111.28860
_cell_volume 1131.08309
_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
Nd1 Nd 0.12201 0.96160 0.24310 1.00000
Nd2 Nd 0.29539 0.68139 0.38751 1.00000
Nd3 Nd 0.87799 0.03840 0.75690 1.00000
Nd4 Nd 0.31861 0.61249 0.70461 1.00000
Nd5 Nd 0.82532 0.55003 0.03900 1.00000
Nd6 Nd 0.70461 0.31861 0.61249 1.00000
Nd7 Nd 0.96160 0.24310 0.12201 1.00000
Nd8 Nd 0.03840 0.75690 0.87799 1.00000
Nd9 Nd 0.44997 0.96100 0.17468 1.00000
Nd10 Nd 0.38751 0.29539 0.68139 1.00000
Nd11 Nd 0.55003 0.03900 0.82532 1.00000
Nd12 Nd 0.24310 0.12201 0.96160 1.00000
Nd13 Nd 0.03900 0.82532 0.55003 1.00000
Nd14 Nd 0.61249 0.70461 0.31861 1.00000
Nd15 Nd 0.17468 0.44997 0.96100 1.00000
Nd16 Nd 0.75690 0.87799 0.03840 1.00000
Nd17 Nd 0.96100 0.17468 0.44997 1.00000
Nd18 Nd 0.68139 0.38751 0.29539 1.00000
Ge1 Ge 0.29516 0.39636 0.20964 1.00000
Ge2 Ge 0.60364 0.79036 0.70484 1.00000
Ge3 Ge 0.39636 0.20964 0.29516 1.00000
Ge4 Ge 0.79036 0.70484 0.60364 1.00000
Ge5 Ge 0.20964 0.29516 0.39636 1.00000
Ge6 Ge 0.70484 0.60364 0.79036 1.00000
Se1 Se 0.29235 0.87555 0.83541 1.00000
Se2 Se 0.83541 0.29235 0.87555 1.00000
Se3 Se 0.01184 0.46147 0.68103 1.00000
Se4 Se 0.68103 0.01184 0.46147 1.00000
Se5 Se 0.53853 0.31897 0.98816 1.00000
Se6 Se 0.31897 0.98816 0.53853 1.00000
Se7 Se 0.12445 0.16459 0.70765 1.00000
Se8 Se 0.16459 0.70765 0.12445 1.00000
Se9 Se 0.70765 0.12445 0.16459 1.00000
Se10 Se 0.46147 0.68103 0.01184 1.00000
Se11 Se 0.98816 0.53853 0.31897 1.00000
Se12 Se 0.87555 0.83541 0.29235 1.00000
N1 N 0.43074 0.78421 0.64270 1.00000
N2 N 0.75489 0.98917 0.88391 1.00000
N3 N 0.23276 0.42678 0.33829 1.00000
N4 N 0.24511 0.01083 0.11609 1.00000
N5 N 0.11609 0.24511 0.01083 1.00000
N6 N 0.76724 0.57322 0.66171 1.00000
N7 N 0.01083 0.11609 0.24511 1.00000
N8 N 0.98917 0.88391 0.75489 1.00000
N9 N 0.42678 0.33829 0.23276 1.00000
N10 N 0.88391 0.75489 0.98917 1.00000
N11 N 0.57322 0.66171 0.76724 1.00000
N12 N 0.21579 0.35730 0.56926 1.00000
N13 N 0.78421 0.64270 0.43074 1.00000
N14 N 0.66171 0.76724 0.57322 1.00000
N15 N 0.56926 0.21579 0.35730 1.00000
N16 N 0.33829 0.23276 0.42678 1.00000
N17 N 0.35730 0.56926 0.21579 1.00000
N18 N 0.64270 0.43074 0.78421 1.00000
