CrN2
Alexandria ALEXAlex-ID: agm005290022 · 空间群: Fd-3m (#227)
基础信息
化学式
CrN2
Alex-ID
agm005290022
元素数
2
位点数
102
空间群
Fd-3m (#227)
晶系
cubic
体积
2,451.80
ų
晶胞参数 a
15.1356
Å
晶胞参数 b
15.1356
Å
晶胞参数 c
15.1356
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°
组成
元素组成（原子分数）
组成信息
化学式
CrN2
Cr
34.00 · 33.3%
N
68.00 · 66.7%
能量与稳定性
凸包上方能量
0.4380
eV/atom
形成能
-0.1358
eV/atom
校正后总能量
-881.8146
eV
原始总能量
-881.8146
eV
电子结构
间接带隙
0.2993
eV
直接带隙
0.3539
eV
费米能级态密度
9.1582
总磁矩
0.0000
μB
其他信息
原型 ID
AB2_8694_spg227
分解产物
CrN2
计算时间
2024-10-06 08:33:30
引用参考
Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290022).
文献引用
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}
}晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005290022
data_agm005290022
_cell_length_a 15.13562
_cell_length_b 15.13562
_cell_length_c 15.13562
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 2451.80162
_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 0.25441 0.63093 0.86025 1.00000
Cr2 Cr 0.86025 0.25441 0.25441 1.00000
Cr3 Cr 0.63093 0.25441 0.25441 1.00000
Cr4 Cr 0.25441 0.86025 0.63093 1.00000
Cr5 Cr 0.63093 0.25441 0.86025 1.00000
Cr6 Cr 0.25441 0.63093 0.25441 1.00000
Cr7 Cr 0.25441 0.86025 0.25441 1.00000
Cr8 Cr 0.86025 0.25441 0.63093 1.00000
Cr9 Cr 0.25441 0.25441 0.86025 1.00000
Cr10 Cr 0.63093 0.86025 0.25441 1.00000
Cr11 Cr 0.86025 0.63093 0.25441 1.00000
Cr12 Cr 0.25441 0.25441 0.63093 1.00000
Cr13 Cr 0.99559 0.61907 0.38975 1.00000
Cr14 Cr 0.38975 0.99559 0.99559 1.00000
Cr15 Cr 0.61907 0.99559 0.99559 1.00000
Cr16 Cr 0.99559 0.38975 0.61907 1.00000
Cr17 Cr 0.61907 0.99559 0.38975 1.00000
Cr18 Cr 0.99559 0.61907 0.99559 1.00000
Cr19 Cr 0.99559 0.38975 0.99559 1.00000
Cr20 Cr 0.38975 0.99559 0.61907 1.00000
Cr21 Cr 0.99559 0.99559 0.38975 1.00000
Cr22 Cr 0.61907 0.38975 0.99559 1.00000
Cr23 Cr 0.38975 0.61907 0.99559 1.00000
Cr24 Cr 0.99559 0.99559 0.61907 1.00000
Cr25 Cr 0.40758 0.77726 0.40758 1.00000
Cr26 Cr 0.40758 0.40758 0.40758 1.00000
Cr27 Cr 0.77726 0.40758 0.40758 1.00000
Cr28 Cr 0.40758 0.40758 0.77726 1.00000
Cr29 Cr 0.84242 0.47274 0.84242 1.00000
Cr30 Cr 0.84242 0.84242 0.84242 1.00000
Cr31 Cr 0.47274 0.84242 0.84242 1.00000
Cr32 Cr 0.84242 0.84242 0.47274 1.00000
Cr33 Cr 0.50000 0.50000 0.50000 1.00000
Cr34 Cr 0.75000 0.75000 0.75000 1.00000
N1 N 0.93543 0.62500 0.12500 1.00000
N2 N 0.12500 0.31457 0.93543 1.00000
N3 N 0.62500 0.93543 0.31457 1.00000
N4 N 0.31457 0.12500 0.62500 1.00000
N5 N 0.62500 0.31457 0.12500 1.00000
N6 N 0.31457 0.62500 0.93543 1.00000
N7 N 0.93543 0.12500 0.31457 1.00000
N8 N 0.12500 0.93543 0.62500 1.00000
N9 N 0.31457 0.93543 0.12500 1.00000
N10 N 0.62500 0.12500 0.93543 1.00000
N11 N 0.12500 0.62500 0.31457 1.00000
N12 N 0.93543 0.31457 0.62500 1.00000
N13 N 0.31457 0.62500 0.12500 1.00000
N14 N 0.12500 0.93543 0.31457 1.00000
N15 N 0.62500 0.31457 0.93543 1.00000
N16 N 0.93543 0.12500 0.62500 1.00000
N17 N 0.62500 0.93543 0.12500 1.00000
N18 N 0.93543 0.62500 0.31457 1.00000
N19 N 0.31457 0.12500 0.93543 1.00000
N20 N 0.12500 0.31457 0.62500 1.00000
N21 N 0.93543 0.31457 0.12500 1.00000
N22 N 0.62500 0.12500 0.31457 1.00000
N23 N 0.12500 0.62500 0.93543 1.00000
N24 N 0.31457 0.93543 0.62500 1.00000
N25 N 0.43056 0.91926 0.73092 1.00000
N26 N 0.73092 0.91926 0.43056 1.00000
N27 N 0.91926 0.43056 0.91926 1.00000
N28 N 0.91926 0.73092 0.91926 1.00000
N29 N 0.91926 0.91926 0.73092 1.00000
N30 N 0.91926 0.91926 0.43056 1.00000
N31 N 0.43056 0.73092 0.91926 1.00000
N32 N 0.73092 0.43056 0.91926 1.00000
N33 N 0.91926 0.43056 0.73092 1.00000
N34 N 0.91926 0.73092 0.43056 1.00000
N35 N 0.73092 0.91926 0.91926 1.00000
N36 N 0.43056 0.91926 0.91926 1.00000
N37 N 0.81944 0.33074 0.51908 1.00000
N38 N 0.51908 0.33074 0.81944 1.00000
N39 N 0.33074 0.81944 0.33074 1.00000
N40 N 0.33074 0.51908 0.33074 1.00000
N41 N 0.33074 0.33074 0.51908 1.00000
N42 N 0.33074 0.33074 0.81944 1.00000
N43 N 0.81944 0.51908 0.33074 1.00000
N44 N 0.51908 0.81944 0.33074 1.00000
N45 N 0.33074 0.81944 0.51908 1.00000
N46 N 0.33074 0.51908 0.81944 1.00000
N47 N 0.51908 0.33074 0.33074 1.00000
N48 N 0.81944 0.33074 0.33074 1.00000
N49 N 0.74687 0.74687 0.25313 1.00000
N50 N 0.25313 0.25313 0.74687 1.00000
N51 N 0.74687 0.25313 0.25313 1.00000
N52 N 0.25313 0.74687 0.74687 1.00000
N53 N 0.25313 0.74687 0.25313 1.00000
N54 N 0.74687 0.25313 0.74687 1.00000
N55 N 0.50313 0.50313 0.99687 1.00000
N56 N 0.99687 0.99687 0.50313 1.00000
N57 N 0.50313 0.99687 0.99687 1.00000
N58 N 0.99687 0.50313 0.50313 1.00000
N59 N 0.99687 0.50313 0.99687 1.00000
N60 N 0.50313 0.99687 0.50313 1.00000
N61 N 0.45372 0.63884 0.45372 1.00000
N62 N 0.45372 0.45372 0.45372 1.00000
N63 N 0.63884 0.45372 0.45372 1.00000
N64 N 0.45372 0.45372 0.63884 1.00000
N65 N 0.79628 0.61116 0.79628 1.00000
N66 N 0.79628 0.79628 0.79628 1.00000
N67 N 0.61116 0.79628 0.79628 1.00000
N68 N 0.79628 0.79628 0.61116 1.00000
