Rb2PdC4N4O
Alexandria ALEXAlex-ID: agm005262239 · Space group: Pnna (#52)
Basic Information
Formula
Rb2PdC4N4O
Alex-ID
agm005262239
Elements
5
Sites
48
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
1,051.97
ų
Cell a
7.7202
Å
Cell b
9.6877
Å
Cell c
14.0655
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Rb2PdC4N4O
Rb
8.00 · 16.7%
Pd
4.00 · 8.3%
C
16.00 · 33.3%
N
16.00 · 33.3%
O
4.00 · 8.3%
Energy & Stability
Energy above hull
0.5491
eV/atom
Formation energy
-0.0677
eV/atom
Corrected total energy
-326.4163
eV
Raw total energy
-323.6071
eV
Electronic Structure
Indirect band gap
0.6067
eV
Direct band gap
0.6128
eV
DOS at Fermi level
-0.6793
Total magnetisation
8.0077
μB
Additional Information
Prototype ID
ABC2D4E4_7_spg52
Decomposition
RbC2N3 RbCNO C Pd
Computed at
2024-10-04 05:13:39
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: agm005262239).
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 agm005262239
data_agm005262239
_cell_length_a 7.72015
_cell_length_b 9.68766
_cell_length_c 14.06555
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1051.96536
_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 0.30052 0.25000 0.75000 1.00000
Rb2 Rb 0.19948 0.75000 0.75000 1.00000
Rb3 Rb 0.69948 0.75000 0.25000 1.00000
Rb4 Rb 0.80052 0.25000 0.25000 1.00000
Rb5 Rb 0.75000 0.00000 0.60270 1.00000
Rb6 Rb 0.75000 0.50000 0.89730 1.00000
Rb7 Rb 0.25000 0.00000 0.39730 1.00000
Rb8 Rb 0.25000 0.50000 0.10270 1.00000
Pd1 Pd 0.50000 0.50000 0.50000 1.00000
Pd2 Pd 0.00000 0.50000 0.50000 1.00000
Pd3 Pd 0.50000 0.00000 0.00000 1.00000
Pd4 Pd 0.00000 0.00000 0.00000 1.00000
C1 C 0.99447 0.46532 0.63950 1.00000
C2 C 0.50553 0.53468 0.63950 1.00000
C3 C 0.99447 0.03468 0.86050 1.00000
C4 C 0.50553 0.96532 0.86050 1.00000
C5 C 0.00553 0.53468 0.36050 1.00000
C6 C 0.49447 0.46532 0.36050 1.00000
C7 C 0.00553 0.96532 0.13950 1.00000
C8 C 0.49447 0.03468 0.13950 1.00000
C9 C 0.96308 0.29979 0.47282 1.00000
C10 C 0.53692 0.70021 0.47282 1.00000
C11 C 0.96308 0.20021 0.02718 1.00000
C12 C 0.53692 0.79979 0.02718 1.00000
C13 C 0.03692 0.70021 0.52718 1.00000
C14 C 0.46308 0.29979 0.52718 1.00000
C15 C 0.03692 0.79979 0.97282 1.00000
C16 C 0.46308 0.20021 0.97282 1.00000
N1 N 0.99957 0.45091 0.72268 1.00000
N2 N 0.50043 0.54909 0.72268 1.00000
N3 N 0.99957 0.04909 0.77732 1.00000
N4 N 0.50043 0.95091 0.77732 1.00000
N5 N 0.00043 0.54909 0.27732 1.00000
N6 N 0.49957 0.45091 0.27732 1.00000
N7 N 0.00043 0.95091 0.22268 1.00000
N8 N 0.49957 0.04909 0.22268 1.00000
N9 N 0.93976 0.18352 0.45276 1.00000
N10 N 0.56024 0.81648 0.45276 1.00000
N11 N 0.93976 0.31648 0.04724 1.00000
N12 N 0.56024 0.68352 0.04724 1.00000
N13 N 0.06024 0.81648 0.54724 1.00000
N14 N 0.43976 0.18352 0.54724 1.00000
N15 N 0.06024 0.68352 0.95276 1.00000
N16 N 0.43976 0.31648 0.95276 1.00000
O1 O 0.79714 0.25000 0.75000 1.00000
O2 O 0.70286 0.75000 0.75000 1.00000
O3 O 0.20286 0.75000 0.25000 1.00000
O4 O 0.29714 0.25000 0.25000 1.00000
