RbC2N3
Alexandria ALEXAlex-ID: agm005243518 · Space group: P2_1/c (#14)
Basic Information
Formula
RbC2N3
Alex-ID
agm005243518
Elements
3
Sites
72
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,288.27
ų
Cell a
12.5426
Å
Cell b
4.0404
Å
Cell c
25.6842
Å
α angle
81.79
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
RbC2N3
Rb
12.00 · 16.7%
C
24.00 · 33.3%
N
36.00 · 50.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3946
eV/atom
Corrected total energy
-547.6811
eV
Raw total energy
-547.6811
eV
Electronic Structure
Indirect band gap
3.6882
eV
Direct band gap
3.8687
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C3_298_spg14
Decomposition
RbC2N3
Computed at
2023-04-28 12:29:05.554546
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: agm005243518).
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 agm005243518
data_agm005243518
_cell_length_a 12.54264
_cell_length_b 4.04045
_cell_length_c 25.68417
_cell_angle_alpha 81.78795
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1288.27210
_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
Rb1 Rb 0.15209 0.53716 0.01376 1.00000
Rb2 Rb 0.08519 0.55137 0.40285 1.00000
Rb3 Rb 0.58519 0.44863 0.09715 1.00000
Rb4 Rb 0.41481 0.55137 0.90285 1.00000
Rb5 Rb 0.49673 0.57510 0.25838 1.00000
Rb6 Rb 0.91481 0.44863 0.59715 1.00000
Rb7 Rb 0.84791 0.46284 0.98624 1.00000
Rb8 Rb 0.34791 0.53716 0.51376 1.00000
Rb9 Rb 0.50327 0.42490 0.74162 1.00000
Rb10 Rb 0.65209 0.46284 0.48624 1.00000
Rb11 Rb 0.00327 0.57510 0.75838 1.00000
Rb12 Rb 0.99673 0.42490 0.24162 1.00000
C1 C 0.31745 0.99769 0.12303 1.00000
C2 C 0.25985 0.09442 0.79413 1.00000
C3 C 0.81745 0.00231 0.37697 1.00000
C4 C 0.00439 0.08448 0.90251 1.00000
C5 C 0.77692 0.96578 0.29128 1.00000
C6 C 0.18255 0.99769 0.62303 1.00000
C7 C 0.99561 0.91552 0.09749 1.00000
C8 C 0.13371 0.98583 0.53664 1.00000
C9 C 0.24015 0.09442 0.29413 1.00000
C10 C 0.36629 0.98583 0.03664 1.00000
C11 C 0.35713 0.97875 0.65002 1.00000
C12 C 0.14287 0.97875 0.15002 1.00000
C13 C 0.74015 0.90558 0.20587 1.00000
C14 C 0.68255 0.00231 0.87697 1.00000
C15 C 0.72308 0.96578 0.79128 1.00000
C16 C 0.22308 0.03422 0.70872 1.00000
C17 C 0.63371 0.01417 0.96336 1.00000
C18 C 0.75985 0.90558 0.70587 1.00000
C19 C 0.64287 0.02125 0.34998 1.00000
C20 C 0.86629 0.01417 0.46336 1.00000
C21 C 0.50439 0.91552 0.59749 1.00000
C22 C 0.49561 0.08448 0.40251 1.00000
C23 C 0.85713 0.02125 0.84998 1.00000
C24 C 0.27692 0.03422 0.20872 1.00000
N1 N 0.67106 0.99243 0.30001 1.00000
N2 N 0.81162 0.92713 0.24198 1.00000
N3 N 0.85393 0.97589 0.32813 1.00000
N4 N 0.21285 0.97734 0.10966 1.00000
N5 N 0.44975 0.11815 0.44194 1.00000
N6 N 0.31922 0.12177 0.82927 1.00000
N7 N 0.84976 0.01981 0.50891 1.00000
N8 N 0.14607 0.02411 0.67187 1.00000
N9 N 0.96429 0.05067 0.85719 1.00000
N10 N 0.17106 0.00757 0.19999 1.00000
N11 N 0.39427 0.99427 0.08501 1.00000
N12 N 0.60573 0.00573 0.91499 1.00000
N13 N 0.34976 0.98019 0.99109 1.00000
N14 N 0.10573 0.99427 0.58501 1.00000
N15 N 0.32894 0.00757 0.69999 1.00000
N16 N 0.65024 0.01981 0.00891 1.00000
N17 N 0.68078 0.87823 0.17073 1.00000
N18 N 0.28715 0.97734 0.60966 1.00000
N19 N 0.94975 0.88185 0.05806 1.00000
N20 N 0.35393 0.02411 0.17187 1.00000
N21 N 0.18838 0.07287 0.75802 1.00000
N22 N 0.82894 0.99243 0.80001 1.00000
N23 N 0.78715 0.02266 0.89034 1.00000
N24 N 0.46429 0.94933 0.64281 1.00000
N25 N 0.64607 0.97589 0.82813 1.00000
N26 N 0.05025 0.11815 0.94194 1.00000
N27 N 0.53571 0.05067 0.35719 1.00000
N28 N 0.31162 0.07287 0.25802 1.00000
N29 N 0.18078 0.12177 0.32927 1.00000
N30 N 0.15024 0.98019 0.49109 1.00000
N31 N 0.81922 0.87823 0.67073 1.00000
N32 N 0.71285 0.02266 0.39034 1.00000
N33 N 0.03571 0.94933 0.14281 1.00000
N34 N 0.55025 0.88185 0.55806 1.00000
N35 N 0.89427 0.00573 0.41499 1.00000
N36 N 0.68838 0.92713 0.74198 1.00000
