Er3GeS2N3
Alexandria ALEXAlex-ID: agm033369362 · Space group: R-3 (#148)
Basic Information
Formula
Er3GeS2N3
Alex-ID
agm033369362
Elements
4
Sites
54
Space group
R-3 (#148)
Crystal system
trigonal
Volume
956.06
ų
Cell a
11.0304
Å
Cell b
11.0304
Å
Cell c
11.0304
Å
α angle
111.32
°
β angle
111.32
°
γ angle
111.32
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Er3GeS2N3
Er
18.00 · 33.3%
Ge
6.00 · 11.1%
S
12.00 · 22.2%
N
18.00 · 33.3%
Energy & Stability
Energy above hull
0.0539
eV/atom
Formation energy
-1.6759
eV/atom
Corrected total energy
-393.0105
eV
Raw total energy
-385.0490
eV
Electronic Structure
Indirect band gap
2.3836
eV
Direct band gap
2.4092
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3D3_24_spg148
Decomposition
Ge3N4 Er4S3N2 ErN
Computed at
2024-09-14 06:48:38.140588
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: agm033369362).
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 agm033369362
data_agm033369362
_cell_length_a 11.03036
_cell_length_b 11.03036
_cell_length_c 11.03036
_cell_angle_alpha 111.31632
_cell_angle_beta 111.31632
_cell_angle_gamma 111.31632
_cell_volume 956.05723
_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
Er1 Er 0.11857 0.95686 0.24136 1.00000
Er2 Er 0.27856 0.67938 0.38191 1.00000
Er3 Er 0.88143 0.04314 0.75864 1.00000
Er4 Er 0.32062 0.61809 0.72144 1.00000
Er5 Er 0.82879 0.54133 0.03678 1.00000
Er6 Er 0.72144 0.32062 0.61809 1.00000
Er7 Er 0.95686 0.24136 0.11857 1.00000
Er8 Er 0.04314 0.75864 0.88143 1.00000
Er9 Er 0.45867 0.96322 0.17121 1.00000
Er10 Er 0.38191 0.27856 0.67938 1.00000
Er11 Er 0.54133 0.03678 0.82879 1.00000
Er12 Er 0.24136 0.11857 0.95686 1.00000
Er13 Er 0.03678 0.82879 0.54133 1.00000
Er14 Er 0.61809 0.72144 0.32062 1.00000
Er15 Er 0.17121 0.45867 0.96322 1.00000
Er16 Er 0.75864 0.88143 0.04314 1.00000
Er17 Er 0.96322 0.17121 0.45867 1.00000
Er18 Er 0.67938 0.38191 0.27856 1.00000
Ge1 Ge 0.30169 0.40556 0.21122 1.00000
Ge2 Ge 0.59444 0.78878 0.69831 1.00000
Ge3 Ge 0.40556 0.21122 0.30169 1.00000
Ge4 Ge 0.78878 0.69831 0.59444 1.00000
Ge5 Ge 0.21122 0.30169 0.40556 1.00000
Ge6 Ge 0.69831 0.59444 0.78878 1.00000
S1 S 0.29318 0.87608 0.84080 1.00000
S2 S 0.84080 0.29318 0.87608 1.00000
S3 S 0.02250 0.46474 0.69647 1.00000
S4 S 0.69647 0.02250 0.46474 1.00000
S5 S 0.53526 0.30353 0.97750 1.00000
S6 S 0.30353 0.97750 0.53526 1.00000
S7 S 0.12392 0.15920 0.70682 1.00000
S8 S 0.15920 0.70682 0.12392 1.00000
S9 S 0.70682 0.12392 0.15920 1.00000
S10 S 0.46474 0.69647 0.02250 1.00000
S11 S 0.97750 0.53526 0.30353 1.00000
S12 S 0.87608 0.84080 0.29318 1.00000
N1 N 0.41343 0.78201 0.63865 1.00000
N2 N 0.75583 0.99506 0.88616 1.00000
N3 N 0.22971 0.43549 0.34057 1.00000
N4 N 0.24417 0.00494 0.11384 1.00000
N5 N 0.11384 0.24417 0.00494 1.00000
N6 N 0.77029 0.56451 0.65943 1.00000
N7 N 0.00494 0.11384 0.24417 1.00000
N8 N 0.99506 0.88616 0.75583 1.00000
N9 N 0.43549 0.34057 0.22971 1.00000
N10 N 0.88616 0.75583 0.99506 1.00000
N11 N 0.56451 0.65943 0.77029 1.00000
N12 N 0.21799 0.36135 0.58657 1.00000
N13 N 0.78201 0.63865 0.41343 1.00000
N14 N 0.65943 0.77029 0.56451 1.00000
N15 N 0.58657 0.21799 0.36135 1.00000
N16 N 0.34057 0.22971 0.43549 1.00000
N17 N 0.36135 0.58657 0.21799 1.00000
N18 N 0.63865 0.41343 0.78201 1.00000
