K2Re3C2Se5N2
Alexandria ALEXAlex-ID: agm005265167 · Space group: P2_1/c (#14)
Basic Information
Formula
K2Re3C2Se5N2
Alex-ID
agm005265167
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,420.20
ų
Cell a
13.4668
Å
Cell b
9.8196
Å
Cell c
12.6650
Å
α angle
57.99
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Re3C2Se5N2
K
8.00 · 14.3%
Re
12.00 · 21.4%
C
8.00 · 14.3%
Se
20.00 · 35.7%
N
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5268
eV/atom
Corrected total energy
-394.9173
eV
Raw total energy
-394.9173
eV
Electronic Structure
Indirect band gap
1.2958
eV
Direct band gap
1.2958
eV
DOS at Fermi level
-0.0086
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A2B2C2D3E5_1_spg14
Decomposition
K2Re3C2Se5N2
Computed at
2023-04-28 22:55:38.562758
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: agm005265167).
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 agm005265167
data_agm005265167
_cell_length_a 13.46679
_cell_length_b 9.81960
_cell_length_c 12.66498
_cell_angle_alpha 57.99275
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1420.19755
_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
K1 K 0.43847 0.71691 0.35038 1.00000
K2 K 0.93847 0.28309 0.14962 1.00000
K3 K 0.56153 0.28309 0.64962 1.00000
K4 K 0.16513 0.10292 0.98536 1.00000
K5 K 0.83487 0.89708 0.01464 1.00000
K6 K 0.06153 0.71691 0.85038 1.00000
K7 K 0.33487 0.10292 0.48536 1.00000
K8 K 0.66513 0.89708 0.51464 1.00000
Re1 Re 0.02954 0.68416 0.50519 1.00000
Re2 Re 0.63543 0.55539 0.97859 1.00000
Re3 Re 0.86457 0.55539 0.47859 1.00000
Re4 Re 0.36457 0.44461 0.02141 1.00000
Re5 Re 0.47046 0.68416 0.00519 1.00000
Re6 Re 0.48155 0.61868 0.82597 1.00000
Re7 Re 0.51845 0.38132 0.17403 1.00000
Re8 Re 0.97046 0.31584 0.49481 1.00000
Re9 Re 0.52954 0.31584 0.99481 1.00000
Re10 Re 0.01845 0.61868 0.32597 1.00000
Re11 Re 0.98155 0.38132 0.67403 1.00000
Re12 Re 0.13543 0.44461 0.52141 1.00000
C1 C 0.04410 0.74713 0.13468 1.00000
C2 C 0.78599 0.61140 0.95844 1.00000
C3 C 0.95590 0.25287 0.86532 1.00000
C4 C 0.45590 0.74713 0.63468 1.00000
C5 C 0.21401 0.38860 0.04156 1.00000
C6 C 0.28599 0.38860 0.54156 1.00000
C7 C 0.54410 0.25287 0.36532 1.00000
C8 C 0.71401 0.61140 0.45844 1.00000
Se1 Se 0.14185 0.50778 0.69186 1.00000
Se2 Se 0.67510 0.26223 0.14104 1.00000
Se3 Se 0.35815 0.50778 0.19186 1.00000
Se4 Se 0.41501 0.15654 0.18252 1.00000
Se5 Se 0.61816 0.61733 0.14962 1.00000
Se6 Se 0.91501 0.84346 0.31748 1.00000
Se7 Se 0.11816 0.38267 0.35038 1.00000
Se8 Se 0.32490 0.73777 0.85896 1.00000
Se9 Se 0.58499 0.84346 0.81748 1.00000
Se10 Se 0.57693 0.07258 0.97897 1.00000
Se11 Se 0.88184 0.61733 0.64962 1.00000
Se12 Se 0.07693 0.92742 0.52103 1.00000
Se13 Se 0.08499 0.15654 0.68252 1.00000
Se14 Se 0.64185 0.49222 0.80814 1.00000
Se15 Se 0.17510 0.73777 0.35896 1.00000
Se16 Se 0.92307 0.07258 0.47897 1.00000
Se17 Se 0.85815 0.49222 0.30814 1.00000
Se18 Se 0.82490 0.26223 0.64104 1.00000
Se19 Se 0.42307 0.92742 0.02103 1.00000
Se20 Se 0.38184 0.38267 0.85038 1.00000
N1 N 0.87176 0.63977 0.95094 1.00000
N2 N 0.55946 0.17903 0.47360 1.00000
N3 N 0.94054 0.17903 0.97360 1.00000
N4 N 0.37176 0.36023 0.54906 1.00000
N5 N 0.05946 0.82097 0.02640 1.00000
N6 N 0.12824 0.36023 0.04906 1.00000
N7 N 0.44054 0.82097 0.52640 1.00000
N8 N 0.62824 0.63977 0.45094 1.00000
