K15Cr7N19
Alexandria ALEXAlex-ID: agm005255245 · Space group: P-1 (#2)
Basic Information
Formula
K15Cr7N19
Alex-ID
agm005255245
Elements
3
Sites
82
Space group
P-1 (#2)
Crystal system
triclinic
Volume
1,483.27
ų
Cell a
6.7310
Å
Cell b
12.0450
Å
Cell c
18.5864
Å
α angle
89.84
°
β angle
94.47
°
γ angle
99.11
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K15Cr7N19
K
30.00 · 36.6%
Cr
14.00 · 17.1%
N
38.00 · 46.3%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.5399
eV/atom
Corrected total energy
-514.2570
eV
Raw total energy
-514.2569
eV
Electronic Structure
Indirect band gap
0.7417
eV
Direct band gap
0.7472
eV
DOS at Fermi level
-1.4531
Total magnetisation
-0.0053
μB
Additional Information
Prototype ID
A7B15C19_1_spg2
Decomposition
K15Cr7N19
Computed at
2023-03-27 11:45:56.126410
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: agm005255245).
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 agm005255245
data_agm005255245
_cell_length_a 6.73101
_cell_length_b 12.04496
_cell_length_c 18.58640
_cell_angle_alpha 89.83518
_cell_angle_beta 94.47341
_cell_angle_gamma 99.11155
_cell_volume 1483.27239
_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 0.51757 0.62052 0.43295 1.00000
K2 K 0.48243 0.37948 0.56705 1.00000
K3 K 0.63883 0.12803 0.65578 1.00000
K4 K 0.36117 0.87197 0.34422 1.00000
K5 K 0.70716 0.02154 0.19510 1.00000
K6 K 0.29284 0.97846 0.80490 1.00000
K7 K 0.95383 0.04522 0.38839 1.00000
K8 K 0.04617 0.95478 0.61161 1.00000
K9 K 0.74483 0.74138 0.27365 1.00000
K10 K 0.25517 0.25862 0.72635 1.00000
K11 K 0.86730 0.18116 0.82986 1.00000
K12 K 0.13270 0.81884 0.17014 1.00000
K13 K 0.86669 0.89477 0.89672 1.00000
K14 K 0.13331 0.10523 0.10328 1.00000
K15 K 0.71340 0.08009 0.00232 1.00000
K16 K 0.28660 0.91991 0.99768 1.00000
K17 K 0.59925 0.88686 0.53003 1.00000
K18 K 0.40075 0.11314 0.46997 1.00000
K19 K 0.55169 0.43203 0.27519 1.00000
K20 K 0.44831 0.56797 0.72481 1.00000
K21 K 0.98578 0.34060 0.01289 1.00000
K22 K 0.01422 0.65940 0.98711 1.00000
K23 K 0.95491 0.66445 0.78316 1.00000
K24 K 0.04509 0.33555 0.21684 1.00000
K25 K 0.76706 0.27078 0.39054 1.00000
K26 K 0.23294 0.72922 0.60946 1.00000
K27 K 0.61465 0.39221 0.84539 1.00000
K28 K 0.38535 0.60779 0.15461 1.00000
K29 K 0.00000 0.50000 0.50000 1.00000
K30 K 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.56878 0.27583 0.11955 1.00000
Cr2 Cr 0.43122 0.72417 0.88045 1.00000
Cr3 Cr 0.88895 0.41341 0.68315 1.00000
Cr4 Cr 0.11105 0.58659 0.31685 1.00000
Cr5 Cr 0.74538 0.65897 0.60299 1.00000
Cr6 Cr 0.25462 0.34103 0.39701 1.00000
Cr7 Cr 0.96864 0.77768 0.44537 1.00000
Cr8 Cr 0.03136 0.22232 0.55463 1.00000
Cr9 Cr 0.85053 0.54564 0.14306 1.00000
Cr10 Cr 0.14947 0.45436 0.85694 1.00000
Cr11 Cr 0.65249 0.86286 0.72728 1.00000
Cr12 Cr 0.34751 0.13714 0.27272 1.00000
Cr13 Cr 0.68174 0.78904 0.05867 1.00000
Cr14 Cr 0.31826 0.21096 0.94133 1.00000
N1 N 0.76858 0.21219 0.11745 1.00000
N2 N 0.23142 0.78781 0.88255 1.00000
N3 N 0.97693 0.32779 0.61963 1.00000
N4 N 0.02307 0.67221 0.38037 1.00000
N5 N 0.54290 0.09114 0.31814 1.00000
N6 N 0.45710 0.90886 0.68186 1.00000
N7 N 0.57356 0.78111 0.80665 1.00000
N8 N 0.42644 0.21889 0.19335 1.00000
N9 N 0.64623 0.42334 0.13476 1.00000
N10 N 0.35377 0.57666 0.86524 1.00000
N11 N 0.49261 0.39327 0.42241 1.00000
N12 N 0.50739 0.60673 0.57759 1.00000
N13 N 0.82593 0.12474 0.53166 1.00000
N14 N 0.17407 0.87526 0.46834 1.00000
N15 N 0.87534 0.70928 0.52731 1.00000
N16 N 0.12466 0.29072 0.47269 1.00000
N17 N 0.88953 0.88718 0.05627 1.00000
N18 N 0.11047 0.11282 0.94373 1.00000
N19 N 0.77870 0.83537 0.40541 1.00000
N20 N 0.22130 0.16463 0.59459 1.00000
N21 N 0.75923 0.76820 0.66595 1.00000
N22 N 0.24077 0.23180 0.33405 1.00000
N23 N 0.96156 0.48304 0.90145 1.00000
N24 N 0.03844 0.51696 0.09855 1.00000
N25 N 0.58196 0.74985 0.96562 1.00000
N26 N 0.41804 0.25015 0.03438 1.00000
N27 N 0.75686 0.66351 0.10510 1.00000
N28 N 0.24314 0.33649 0.89490 1.00000
N29 N 0.83466 0.97232 0.75223 1.00000
N30 N 0.16534 0.02768 0.24777 1.00000
N31 N 0.92914 0.56894 0.23601 1.00000
N32 N 0.07086 0.43106 0.76399 1.00000
N33 N 0.86965 0.54686 0.64560 1.00000
N34 N 0.13035 0.45314 0.35440 1.00000
N35 N 0.66737 0.35160 0.70845 1.00000
N36 N 0.33263 0.64840 0.29155 1.00000
N37 N 0.50513 0.83502 0.10598 1.00000
N38 N 0.49487 0.16498 0.89402 1.00000
