CrN2
Alexandria ALEXAlex-ID: agm005221464 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_8698_spg2
CrN2
2024-10-15 20:24:38
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221464).
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
@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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005221464
data_agm005221464
_cell_length_a 8.05514
_cell_length_b 12.62322
_cell_length_c 12.61091
_cell_angle_alpha 105.28230
_cell_angle_beta 95.10514
_cell_angle_gamma 95.22263
_cell_volume 1223.27379
_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
Cr1 Cr 0.39895 0.64353 0.64363 1.00000
Cr2 Cr 0.60105 0.35647 0.35637 1.00000
Cr3 Cr 0.78002 0.57241 0.57250 1.00000
Cr4 Cr 0.21998 0.42759 0.42750 1.00000
Cr5 Cr 0.58465 0.85703 0.36066 1.00000
Cr6 Cr 0.41535 0.14297 0.63934 1.00000
Cr7 Cr 0.41743 0.63954 0.14311 1.00000
Cr8 Cr 0.58257 0.36046 0.85689 1.00000
Cr9 Cr 0.32456 0.87239 0.56386 1.00000
Cr10 Cr 0.67544 0.12761 0.43614 1.00000
Cr11 Cr 0.94253 0.75626 0.44642 1.00000
Cr12 Cr 0.05747 0.24374 0.55358 1.00000
Cr13 Cr 0.05864 0.55257 0.24286 1.00000
Cr14 Cr 0.94136 0.44743 0.75714 1.00000
Cr15 Cr 0.67681 0.43644 0.12715 1.00000
Cr16 Cr 0.32319 0.56356 0.87285 1.00000
N1 N 0.60369 0.62282 0.62291 1.00000
N2 N 0.39631 0.37718 0.37709 1.00000
N3 N 0.37061 0.77387 0.63267 1.00000
N4 N 0.62939 0.22613 0.36733 1.00000
N5 N 0.27382 0.54013 0.53964 1.00000
N6 N 0.72618 0.45987 0.46036 1.00000
N7 N 0.36974 0.63145 0.77362 1.00000
N8 N 0.63026 0.36855 0.22638 1.00000
N9 N 0.89030 0.67904 0.53398 1.00000
N10 N 0.10970 0.32096 0.46602 1.00000
N11 N 0.89045 0.53491 0.67956 1.00000
N12 N 0.10955 0.46509 0.32044 1.00000
N13 N 0.50056 0.76454 0.23574 1.00000
N14 N 0.49944 0.23546 0.76426 1.00000
N15 N 0.44356 0.85138 0.45440 1.00000
N16 N 0.55644 0.14862 0.54560 1.00000
N17 N 0.76567 0.81194 0.40707 1.00000
N18 N 0.23433 0.18806 0.59293 1.00000
N19 N 0.62262 0.99297 0.35514 1.00000
N20 N 0.37738 0.00703 0.64486 1.00000
N21 N 0.55941 0.54646 0.14834 1.00000
N22 N 0.44059 0.45354 0.85166 1.00000
N23 N 0.37845 0.64507 0.00713 1.00000
N24 N 0.62155 0.35493 0.99287 1.00000
N25 N 0.23673 0.59234 0.18831 1.00000
N26 N 0.76327 0.40766 0.81169 1.00000
N27 N 0.11728 0.85113 0.50929 1.00000
N28 N 0.88272 0.14887 0.49071 1.00000
N29 N 0.00040 0.66989 0.32898 1.00000
N30 N 0.99960 0.33011 0.67102 1.00000
N31 N 0.88484 0.48970 0.14715 1.00000
N32 N 0.11516 0.51030 0.85285 1.00000
