CsNbN2
Alexandria ALEXAlex-ID: agm003273615 · Space group: Pbca (#61)
Basic Information
Formula
CsNbN2
Alex-ID
agm003273615
Elements
3
Sites
64
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,401.55
ų
Cell a
6.2695
Å
Cell b
12.6227
Å
Cell c
17.7102
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CsNbN2
Cs
16.00 · 25.0%
Nb
16.00 · 25.0%
N
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.9519
eV/atom
Corrected total energy
-490.2220
eV
Raw total energy
-490.2220
eV
Electronic Structure
Indirect band gap
1.6317
eV
Direct band gap
1.6642
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_402_spg61
Decomposition
CsNbN2
Computed at
2022-05-30 18:31:47.183185
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: agm003273615).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm003273615
data_agm003273615
_cell_length_a 6.26949
_cell_length_b 12.62273
_cell_length_c 17.71023
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1401.55402
_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
Cs1 Cs 0.24805 0.99939 0.43711 1.00000
Cs2 Cs 0.74805 0.50061 0.56289 1.00000
Cs3 Cs 0.75195 0.49939 0.06289 1.00000
Cs4 Cs 0.25195 0.00061 0.93711 1.00000
Cs5 Cs 0.75195 0.00061 0.56289 1.00000
Cs6 Cs 0.25195 0.49939 0.43711 1.00000
Cs7 Cs 0.24805 0.50061 0.93711 1.00000
Cs8 Cs 0.74805 0.99939 0.06289 1.00000
Cs9 Cs 0.28976 0.25184 0.31237 1.00000
Cs10 Cs 0.78976 0.24816 0.68763 1.00000
Cs11 Cs 0.71024 0.75184 0.18763 1.00000
Cs12 Cs 0.21024 0.74816 0.81237 1.00000
Cs13 Cs 0.71024 0.74816 0.68763 1.00000
Cs14 Cs 0.21024 0.75184 0.31237 1.00000
Cs15 Cs 0.28976 0.24816 0.81237 1.00000
Cs16 Cs 0.78976 0.25184 0.18763 1.00000
Nb1 Nb 0.74680 0.00340 0.31248 1.00000
Nb2 Nb 0.24680 0.49660 0.68752 1.00000
Nb3 Nb 0.25320 0.50340 0.18752 1.00000
Nb4 Nb 0.75320 0.99660 0.81248 1.00000
Nb5 Nb 0.25320 0.99660 0.68752 1.00000
Nb6 Nb 0.75320 0.50340 0.31248 1.00000
Nb7 Nb 0.74680 0.49660 0.81248 1.00000
Nb8 Nb 0.24680 0.00340 0.18752 1.00000
Nb9 Nb 0.77720 0.25582 0.43808 1.00000
Nb10 Nb 0.27720 0.24418 0.56192 1.00000
Nb11 Nb 0.22280 0.75582 0.06192 1.00000
Nb12 Nb 0.72280 0.74418 0.93808 1.00000
Nb13 Nb 0.22280 0.74418 0.56192 1.00000
Nb14 Nb 0.72280 0.75582 0.43808 1.00000
Nb15 Nb 0.77720 0.24418 0.93808 1.00000
Nb16 Nb 0.27720 0.25582 0.06192 1.00000
N1 N 0.06141 0.26595 0.48318 1.00000
N2 N 0.56141 0.23405 0.51682 1.00000
N3 N 0.93859 0.76595 0.01682 1.00000
N4 N 0.43859 0.73405 0.98318 1.00000
N5 N 0.93859 0.73405 0.51682 1.00000
N6 N 0.43859 0.76595 0.48318 1.00000
N7 N 0.06141 0.23405 0.98318 1.00000
N8 N 0.56141 0.26595 0.01682 1.00000
N9 N 0.71403 0.38780 0.38485 1.00000
N10 N 0.21403 0.11220 0.61515 1.00000
N11 N 0.28597 0.88780 0.11515 1.00000
N12 N 0.78597 0.61220 0.88485 1.00000
N13 N 0.28597 0.61220 0.61515 1.00000
N14 N 0.78597 0.88780 0.38485 1.00000
N15 N 0.71403 0.11220 0.88485 1.00000
N16 N 0.21403 0.38780 0.11515 1.00000
N17 N 0.77145 0.13878 0.36555 1.00000
N18 N 0.27145 0.36122 0.63445 1.00000
N19 N 0.22855 0.63878 0.13445 1.00000
N20 N 0.72855 0.86122 0.86555 1.00000
N21 N 0.22855 0.86122 0.63445 1.00000
N22 N 0.72855 0.63878 0.36555 1.00000
N23 N 0.77145 0.36122 0.86555 1.00000
N24 N 0.27145 0.13878 0.13445 1.00000
N25 N 0.53604 0.49357 0.23346 1.00000
N26 N 0.03604 0.00643 0.76654 1.00000
N27 N 0.46396 0.99357 0.26654 1.00000
N28 N 0.96396 0.50643 0.73346 1.00000
N29 N 0.46396 0.50643 0.76654 1.00000
N30 N 0.96396 0.99357 0.23346 1.00000
N31 N 0.53604 0.00643 0.73346 1.00000
N32 N 0.03604 0.49357 0.26654 1.00000
