BN
Alexandria ALEXAlex-ID: agm005235997 · 空间群: P1 (#1)
基础信息
化学式
BN
Alex-ID
agm005235997
元素数
2
位点数
100
空间群
P1 (#1)
晶系
triclinic
体积
1,221.08
ų
晶胞参数 a
10.9674
Å
晶胞参数 b
10.7127
Å
晶胞参数 c
10.4190
Å
α 角
90.00
°
β 角
90.43
°
γ 角
85.97
°
组成
元素组成（原子分数）
组成信息
化学式
BN
B
50.00 · 50.0%
N
50.00 · 50.0%
能量与稳定性
凸包上方能量
0.6618
eV/atom
形成能
-0.8112
eV/atom
校正后总能量
-812.6126
eV
原始总能量
-812.6125
eV
电子结构
间接带隙
1.6030
eV
直接带隙
1.6132
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB
其他信息
原型 ID
AB_11630_spg1
分解产物
BN
计算时间
2024-10-20 15:37:52
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: agm005235997).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005235997
data_agm005235997
_cell_length_a 10.96742
_cell_length_b 10.71268
_cell_length_c 10.41905
_cell_angle_alpha 89.99789
_cell_angle_beta 90.42641
_cell_angle_gamma 85.97311
_cell_volume 1221.08210
_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
B1 B 0.66992 0.87758 0.44050 1.00000
B2 B 0.92379 0.60988 0.97836 1.00000
B3 B 0.33162 0.53322 0.64386 1.00000
B4 B 0.34538 0.48569 0.15979 1.00000
B5 B 0.68646 0.72994 0.36995 1.00000
B6 B 0.57488 0.34948 0.45706 1.00000
B7 B 0.74597 0.18199 0.21264 1.00000
B8 B 0.63672 0.24457 0.67102 1.00000
B9 B 0.95295 0.39460 0.61847 1.00000
B10 B 0.84624 0.93767 0.71884 1.00000
B11 B 0.46139 0.18008 0.81557 1.00000
B12 B 0.49708 0.87021 0.58935 1.00000
B13 B 0.91189 0.77255 0.55486 1.00000
B14 B 0.39444 0.27695 0.04941 1.00000
B15 B 0.42065 0.30546 0.29083 1.00000
B16 B 0.05696 0.57756 0.62914 1.00000
B17 B 0.18462 0.38980 0.53140 1.00000
B18 B 0.27881 0.86160 0.91002 1.00000
B19 B 0.34640 0.69827 0.26780 1.00000
B20 B 0.31539 0.48748 0.92038 1.00000
B21 B 0.18628 0.66968 0.82800 1.00000
B22 B 0.92728 0.08719 0.89944 1.00000
B23 B 0.33789 0.50568 0.40400 1.00000
B24 B 0.15215 0.27798 0.42528 1.00000
B25 B 0.34962 0.76497 0.71745 1.00000
B26 B 0.27221 0.67967 0.04503 1.00000
B27 B 0.76638 0.41876 0.18677 1.00000
B28 B 0.02282 0.23993 0.06077 1.00000
B29 B 0.36048 0.06223 0.98293 1.00000
B30 B 0.98700 0.74270 0.77868 1.00000
B31 B 0.82070 0.81821 0.42913 1.00000
B32 B 0.94979 0.78469 0.04198 1.00000
B33 B 0.40647 0.90658 0.36217 1.00000
B34 B 0.83504 0.65078 0.21100 1.00000
B35 B 0.90161 0.55166 0.48703 1.00000
B36 B 0.70466 0.97685 0.33323 1.00000
B37 B 0.11921 0.30675 0.27050 1.00000
B38 B 0.45306 0.38028 0.76943 1.00000
B39 B 0.72763 0.41404 0.50219 1.00000
B40 B 0.53495 0.07836 0.59631 1.00000
B41 B 0.39957 0.09434 0.21528 1.00000
B42 B 0.00313 0.92713 0.21563 1.00000
B43 B 0.90910 0.41596 0.84023 1.00000
B44 B 0.47996 0.12834 0.44316 1.00000
B45 B 0.71095 0.99172 0.64725 1.00000
B46 B 0.37868 0.71246 0.49912 1.00000
B47 B 0.32344 0.89018 0.13682 1.00000
B48 B 0.40661 0.97433 0.77016 1.00000
B49 B 0.07544 0.05871 0.38943 1.00000
B50 B 0.67033 0.56825 0.33620 1.00000
N1 N 0.42516 0.83488 0.48007 1.00000
N2 N 0.16968 0.19597 0.74619 1.00000
N3 N 0.29829 0.46098 0.53221 1.00000
N4 N 0.63246 0.81966 0.03875 1.00000
N5 N 0.42595 0.04404 0.34571 1.00000
N6 N 0.63212 0.46153 0.40648 1.00000
N7 N 0.36087 0.42943 0.28726 1.00000
N8 N 0.08722 0.64790 0.73677 1.00000
N9 N 0.27054 0.81486 0.03757 1.00000
N10 N 0.85733 0.43778 0.50550 1.00000
N11 N 0.25013 0.78177 0.80395 1.00000
N12 N 0.36318 0.65975 0.62805 1.00000
N13 N 0.33520 0.97506 0.88443 1.00000
N14 N 0.62976 0.91080 0.98699 1.00000
N15 N 0.07941 0.44288 0.59969 1.00000
N16 N 0.65437 0.33443 0.57291 1.00000
N17 N 0.97136 0.17456 0.97542 1.00000
N18 N 0.03206 0.95923 0.33572 1.00000
N19 N 0.49158 0.26154 0.40403 1.00000
N20 N 0.90415 0.35428 0.72938 1.00000
N21 N 0.11902 0.15707 0.44404 1.00000
N22 N 0.53853 0.28475 0.76918 1.00000
N23 N 0.13930 0.10524 0.70991 1.00000
N24 N 0.35165 0.01895 0.11404 1.00000
N25 N 0.96241 0.72854 0.91293 1.00000
N26 N 0.45498 0.08423 0.72118 1.00000
N27 N 0.90462 0.67091 0.10415 1.00000
N28 N 0.91892 0.81940 0.68278 1.00000
N29 N 0.41124 0.22561 0.18038 1.00000
N30 N 0.90465 0.48887 0.94202 1.00000
N31 N 0.32153 0.62012 0.15774 1.00000
N32 N 0.36078 0.41384 0.03550 1.00000
N33 N 0.07937 0.30063 0.15435 1.00000
N34 N 0.23710 0.59905 0.93805 1.00000
N35 N 0.40669 0.18314 0.94424 1.00000
N36 N 0.35655 0.83311 0.25788 1.00000
N37 N 0.88654 0.00840 0.81942 1.00000
N38 N 0.75799 0.54110 0.22846 1.00000
N39 N 0.97884 0.89557 0.09793 1.00000
N40 N 0.81043 0.73807 0.31785 1.00000
N41 N 0.62761 0.60590 0.82045 1.00000
N42 N 0.61194 0.92480 0.57088 1.00000
N43 N 0.66250 0.11591 0.64978 1.00000
N44 N 0.43745 0.85676 0.71024 1.00000
N45 N 0.96785 0.64316 0.53565 1.00000
N46 N 0.73133 0.06945 0.25685 1.00000
N47 N 0.75731 0.29889 0.17469 1.00000
N48 N 0.68099 0.61896 0.73157 1.00000
N49 N 0.35481 0.63703 0.39048 1.00000
N50 N 0.35522 0.46402 0.77977 1.00000
