Sr7GeN6
Alexandria ALEXAlex-ID: agm003273696 · Space group: Pbcn (#60)
Basic Information
Formula
Sr7GeN6
Alex-ID
agm003273696
Elements
3
Sites
56
Space group
Pbcn (#60)
Crystal system
orthorhombic
Volume
1,079.14
ų
Cell a
6.6253
Å
Cell b
11.6845
Å
Cell c
13.9399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sr7GeN6
Sr
28.00 · 50.0%
Ge
4.00 · 7.1%
N
24.00 · 42.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.7506
eV/atom
Corrected total energy
-298.6693
eV
Raw total energy
-298.6693
eV
Electronic Structure
Indirect band gap
1.1308
eV
Direct band gap
1.1602
eV
DOS at Fermi level
-0.1107
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB6C7_3_spg60
Decomposition
Sr7GeN6
Computed at
2022-05-04 19:21:06.822053
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: agm003273696).
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 agm003273696
data_agm003273696
_cell_length_a 6.62529
_cell_length_b 11.68451
_cell_length_c 13.93993
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1079.13596
_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
Sr1 Sr 0.35778 0.27674 0.62581 1.00000
Sr2 Sr 0.26400 0.03792 0.48015 1.00000
Sr3 Sr 0.85778 0.22326 0.62581 1.00000
Sr4 Sr 0.05980 0.50000 0.25000 1.00000
Sr5 Sr 0.39059 0.70632 0.12272 1.00000
Sr6 Sr 0.76400 0.53792 0.01985 1.00000
Sr7 Sr 0.94020 0.50000 0.75000 1.00000
Sr8 Sr 0.26400 0.96208 0.01985 1.00000
Sr9 Sr 0.39059 0.29368 0.37728 1.00000
Sr10 Sr 0.44020 0.00000 0.75000 1.00000
Sr11 Sr 0.64222 0.72326 0.37419 1.00000
Sr12 Sr 0.14222 0.22326 0.12581 1.00000
Sr13 Sr 0.10941 0.79368 0.62272 1.00000
Sr14 Sr 0.89059 0.20632 0.37728 1.00000
Sr15 Sr 0.76400 0.46208 0.48015 1.00000
Sr16 Sr 0.35778 0.72326 0.87419 1.00000
Sr17 Sr 0.73600 0.03792 0.98015 1.00000
Sr18 Sr 0.85778 0.77674 0.87419 1.00000
Sr19 Sr 0.73600 0.96208 0.51985 1.00000
Sr20 Sr 0.55980 0.00000 0.25000 1.00000
Sr21 Sr 0.10941 0.20632 0.87728 1.00000
Sr22 Sr 0.14222 0.77674 0.37419 1.00000
Sr23 Sr 0.64222 0.27674 0.12581 1.00000
Sr24 Sr 0.60941 0.29368 0.87728 1.00000
Sr25 Sr 0.23600 0.46208 0.98015 1.00000
Sr26 Sr 0.60941 0.70632 0.62272 1.00000
Sr27 Sr 0.89059 0.79368 0.12272 1.00000
Sr28 Sr 0.23600 0.53792 0.51985 1.00000
Ge1 Ge 0.42965 0.50000 0.75000 1.00000
Ge2 Ge 0.07035 0.00000 0.25000 1.00000
Ge3 Ge 0.57035 0.50000 0.25000 1.00000
Ge4 Ge 0.92965 0.00000 0.75000 1.00000
N1 N 0.09744 0.95563 0.85638 1.00000
N2 N 0.25897 0.37362 0.79139 1.00000
N3 N 0.59744 0.45563 0.64362 1.00000
N4 N 0.75897 0.12638 0.79139 1.00000
N5 N 0.40556 0.16619 0.00290 1.00000
N6 N 0.40556 0.83381 0.49710 1.00000
N7 N 0.09744 0.04437 0.64362 1.00000
N8 N 0.09444 0.66619 0.99710 1.00000
N9 N 0.59444 0.16619 0.50290 1.00000
N10 N 0.24103 0.87362 0.20861 1.00000
N11 N 0.25897 0.62638 0.70861 1.00000
N12 N 0.59444 0.83381 0.99710 1.00000
N13 N 0.40256 0.45563 0.14362 1.00000
N14 N 0.40256 0.54437 0.35638 1.00000
N15 N 0.74103 0.37362 0.29139 1.00000
N16 N 0.24103 0.12638 0.29139 1.00000
N17 N 0.90556 0.33381 0.00290 1.00000
N18 N 0.90256 0.95563 0.35638 1.00000
N19 N 0.75897 0.87362 0.70861 1.00000
N20 N 0.90256 0.04437 0.14362 1.00000
N21 N 0.09444 0.33381 0.50290 1.00000
N22 N 0.90556 0.66619 0.49710 1.00000
N23 N 0.59744 0.54437 0.85638 1.00000
N24 N 0.74103 0.62638 0.20861 1.00000
