KBH5N
Alexandria ALEXAlex-ID: agm005274538 · 空间群: Pbca (#61)
基础信息
化学式
KBH5N
Alex-ID
agm005274538
元素数
4
位点数
128
空间群
Pbca (#61)
晶系
orthorhombic
体积
1,359.29
ų
晶胞参数 a
8.2728
Å
晶胞参数 b
17.4274
Å
晶胞参数 c
9.4282
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
KBH5N
K
16.00 · 12.5%
B
16.00 · 12.5%
H
80.00 · 62.5%
N
16.00 · 12.5%
能量与稳定性
凸包上方能量
0.0342
eV/atom
形成能
-0.5387
eV/atom
校正后总能量
-579.8422
eV
原始总能量
-579.8422
eV
电子结构
间接带隙
4.2776
eV
直接带隙
4.2776
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABCD5_491_spg61
分解产物
KH KBH4 BN H3N
计算时间
2024-10-05 05:31:05
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: agm005274538).
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 agm005274538
data_agm005274538
_cell_length_a 8.27280
_cell_length_b 17.42744
_cell_length_c 9.42816
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1359.29429
_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 0.86988 0.89028 0.14576 1.00000
K2 K 0.63012 0.10972 0.64576 1.00000
K3 K 0.36988 0.60972 0.85424 1.00000
K4 K 0.13012 0.39028 0.35424 1.00000
K5 K 0.13012 0.10972 0.85424 1.00000
K6 K 0.36988 0.89028 0.35424 1.00000
K7 K 0.63012 0.39028 0.14576 1.00000
K8 K 0.86988 0.60972 0.64576 1.00000
K9 K 0.91935 0.17393 0.26457 1.00000
K10 K 0.58065 0.82607 0.76457 1.00000
K11 K 0.41935 0.32607 0.73543 1.00000
K12 K 0.08065 0.67393 0.23543 1.00000
K13 K 0.08065 0.82607 0.73543 1.00000
K14 K 0.41935 0.17393 0.23543 1.00000
K15 K 0.58065 0.67393 0.26457 1.00000
K16 K 0.91935 0.32607 0.76457 1.00000
B1 B 0.83776 0.77425 0.46335 1.00000
B2 B 0.66224 0.22575 0.96335 1.00000
B3 B 0.33776 0.72575 0.53665 1.00000
B4 B 0.16224 0.27425 0.03665 1.00000
B5 B 0.16224 0.22575 0.53665 1.00000
B6 B 0.33776 0.77425 0.03665 1.00000
B7 B 0.66224 0.27425 0.46335 1.00000
B8 B 0.83776 0.72575 0.96335 1.00000
B9 B 0.15972 0.02837 0.18533 1.00000
B10 B 0.34028 0.97163 0.68533 1.00000
B11 B 0.65972 0.47163 0.81467 1.00000
B12 B 0.84028 0.52837 0.31467 1.00000
B13 B 0.84028 0.97163 0.81467 1.00000
B14 B 0.65972 0.02837 0.31467 1.00000
B15 B 0.34028 0.52837 0.18533 1.00000
B16 B 0.15972 0.47163 0.68533 1.00000
H1 H 0.99855 0.87200 0.44191 1.00000
H2 H 0.50145 0.12800 0.94191 1.00000
H3 H 0.49855 0.62800 0.55809 1.00000
H4 H 0.00145 0.37200 0.05809 1.00000
H5 H 0.00145 0.12800 0.55809 1.00000
H6 H 0.49855 0.87200 0.05809 1.00000
H7 H 0.50145 0.37200 0.44191 1.00000
H8 H 0.99855 0.62800 0.94191 1.00000
H9 H 0.09395 0.79069 0.43982 1.00000
H10 H 0.40605 0.20931 0.93982 1.00000
H11 H 0.59395 0.70931 0.56018 1.00000
H12 H 0.90605 0.29069 0.06018 1.00000
H13 H 0.90605 0.20931 0.56018 1.00000
H14 H 0.59395 0.79069 0.06018 1.00000
H15 H 0.40605 0.29069 0.43982 1.00000
H16 H 0.09395 0.70931 0.93982 1.00000
H17 H 0.30341 0.99132 0.00619 1.00000
H18 H 0.19659 0.00868 0.50619 1.00000
H19 H 0.80341 0.50868 0.99381 1.00000
H20 H 0.69659 0.49132 0.49381 1.00000
H21 H 0.69659 0.00868 0.99381 1.00000
H22 H 0.80341 0.99132 0.49381 1.00000
H23 H 0.19659 0.49132 0.00619 1.00000
H24 H 0.30341 0.50868 0.50619 1.00000
H25 H 0.41582 0.01750 0.13827 1.00000
H26 H 0.08418 0.98250 0.63827 1.00000
H27 H 0.91582 0.48250 0.86173 1.00000
H28 H 0.58418 0.51750 0.36173 1.00000
H29 H 0.58418 0.98250 0.86173 1.00000
H30 H 0.91582 0.01750 0.36173 1.00000
H31 H 0.08418 0.51750 0.13827 1.00000
H32 H 0.41582 0.48250 0.63827 1.00000
H33 H 0.83891 0.70687 0.42063 1.00000
H34 H 0.66109 0.29313 0.92063 1.00000
H35 H 0.33891 0.79313 0.57937 1.00000
H36 H 0.16109 0.20687 0.07937 1.00000
H37 H 0.16109 0.29313 0.57937 1.00000
H38 H 0.33891 0.70687 0.07937 1.00000
H39 H 0.66109 0.20687 0.42063 1.00000
H40 H 0.83891 0.79313 0.92063 1.00000
H41 H 0.71202 0.80530 0.42055 1.00000
H42 H 0.78798 0.19470 0.92055 1.00000
H43 H 0.21202 0.69470 0.57945 1.00000
H44 H 0.28798 0.30530 0.07945 1.00000
H45 H 0.28798 0.19470 0.57945 1.00000
H46 H 0.21202 0.80530 0.07945 1.00000
H47 H 0.78798 0.30530 0.42055 1.00000
H48 H 0.71202 0.69470 0.92055 1.00000
H49 H 0.82614 0.76958 0.59608 1.00000
H50 H 0.67386 0.23042 0.09608 1.00000
H51 H 0.32614 0.73042 0.40392 1.00000
H52 H 0.17386 0.26958 0.90392 1.00000
H53 H 0.17386 0.23042 0.40392 1.00000
H54 H 0.32614 0.76958 0.90392 1.00000
H55 H 0.67386 0.26958 0.59608 1.00000
H56 H 0.82614 0.73042 0.09608 1.00000
H57 H 0.17740 0.07351 0.28613 1.00000
H58 H 0.32260 0.92649 0.78613 1.00000
H59 H 0.67740 0.42649 0.71387 1.00000
H60 H 0.82260 0.57351 0.21387 1.00000
H61 H 0.82260 0.92649 0.71387 1.00000
H62 H 0.67740 0.07351 0.21387 1.00000
H63 H 0.32260 0.57351 0.28613 1.00000
H64 H 0.17740 0.42649 0.78613 1.00000
H65 H 0.03643 0.04772 0.11874 1.00000
H66 H 0.46357 0.95228 0.61874 1.00000
H67 H 0.53643 0.45228 0.88126 1.00000
H68 H 0.96357 0.54772 0.38126 1.00000
H69 H 0.96357 0.95228 0.88126 1.00000
H70 H 0.53643 0.04772 0.38126 1.00000
H71 H 0.46357 0.54772 0.11874 1.00000
H72 H 0.03643 0.45228 0.61874 1.00000
H73 H 0.12720 0.96487 0.24017 1.00000
H74 H 0.37280 0.03513 0.74017 1.00000
H75 H 0.62720 0.53513 0.75983 1.00000
H76 H 0.87280 0.46487 0.25983 1.00000
H77 H 0.87280 0.03513 0.75983 1.00000
H78 H 0.62720 0.96487 0.25983 1.00000
H79 H 0.37280 0.46487 0.24017 1.00000
H80 H 0.12720 0.53513 0.74017 1.00000
N1 N 0.98908 0.81647 0.40715 1.00000
N2 N 0.51092 0.18353 0.90715 1.00000
N3 N 0.48908 0.68353 0.59285 1.00000
N4 N 0.01092 0.31647 0.09285 1.00000
N5 N 0.01092 0.18353 0.59285 1.00000
N6 N 0.48908 0.81647 0.09285 1.00000
N7 N 0.51092 0.31647 0.40715 1.00000
N8 N 0.98908 0.68353 0.90715 1.00000
N9 N 0.30976 0.03021 0.08737 1.00000
N10 N 0.19024 0.96979 0.58737 1.00000
N11 N 0.80976 0.46979 0.91263 1.00000
N12 N 0.69024 0.53021 0.41263 1.00000
N13 N 0.69024 0.96979 0.91263 1.00000
N14 N 0.80976 0.03021 0.41263 1.00000
N15 N 0.19024 0.53021 0.08737 1.00000
N16 N 0.30976 0.46979 0.58737 1.00000
