H4CN5O
Alexandria ALEXAlex-ID: agm005221884 · 空间群: P2_1 (#4)
基础信息
化学式
H4CN5O
Alex-ID
agm005221884
元素数
4
位点数
88
空间群
P2_1 (#4)
晶系
monoclinic
体积
933.02
ų
晶胞参数 a
7.0474
Å
晶胞参数 b
7.7464
Å
晶胞参数 c
17.1629
Å
α 角
90.00
°
β 角
95.26
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
H4CN5O
H
32.00 · 36.4%
C
8.00 · 9.1%
N
40.00 · 45.5%
O
8.00 · 9.1%
能量与稳定性
凸包上方能量
0.2649
eV/atom
形成能
-0.3107
eV/atom
校正后总能量
-562.5715
eV
原始总能量
-556.9531
eV
电子结构
间接带隙
2.1165
eV
直接带隙
2.1514
eV
费米能级态密度
0.0000
总磁矩
0.0990
μB
其他信息
原型 ID
ABC4D5_69_spg4
分解产物
H4CN2O N2
计算时间
2024-10-19 02:10:15
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: agm005221884).
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 agm005221884
data_agm005221884
_cell_length_a 7.04741
_cell_length_b 7.74639
_cell_length_c 17.16291
_cell_angle_alpha 90.00000
_cell_angle_beta 95.25705
_cell_angle_gamma 90.00000
_cell_volume 933.01660
_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
H1 H 0.55129 0.30975 0.27118 1.00000
H2 H 0.44871 0.80975 0.72882 1.00000
H3 H 0.85834 0.34995 0.16981 1.00000
H4 H 0.14166 0.84995 0.83019 1.00000
H5 H 0.14419 0.13096 0.39912 1.00000
H6 H 0.85581 0.63096 0.60088 1.00000
H7 H 0.37007 0.03090 0.30679 1.00000
H8 H 0.62993 0.53090 0.69321 1.00000
H9 H 0.45367 0.13755 0.15189 1.00000
H10 H 0.54633 0.63755 0.84811 1.00000
H11 H 0.11914 0.05547 0.85499 1.00000
H12 H 0.88086 0.55547 0.14501 1.00000
H13 H 0.40575 0.44754 0.36505 1.00000
H14 H 0.59425 0.94754 0.63495 1.00000
H15 H 0.13771 0.47007 0.82351 1.00000
H16 H 0.86229 0.97007 0.17649 1.00000
H17 H 0.91100 0.53041 0.32529 1.00000
H18 H 0.08900 0.03041 0.67471 1.00000
H19 H 0.10558 0.53316 0.39903 1.00000
H20 H 0.89442 0.03316 0.60097 1.00000
H21 H 0.19180 0.42855 0.17070 1.00000
H22 H 0.80820 0.92855 0.82930 1.00000
H23 H 0.46693 0.92533 0.14300 1.00000
H24 H 0.53307 0.42533 0.85700 1.00000
H25 H 0.57197 0.51294 0.24253 1.00000
H26 H 0.42803 0.01294 0.75747 1.00000
H27 H 0.14445 0.03919 0.11603 1.00000
H28 H 0.85555 0.53919 0.88397 1.00000
H29 H 0.19568 0.92444 0.41137 1.00000
H30 H 0.80432 0.42444 0.58863 1.00000
H31 H 0.12721 0.48825 0.72096 1.00000
H32 H 0.87279 0.98825 0.27904 1.00000
C1 C 0.24813 0.45996 0.99824 1.00000
C2 C 0.75187 0.95996 0.00176 1.00000
C3 C 0.16606 0.47627 0.28726 1.00000
C4 C 0.83394 0.97627 0.71274 1.00000
C5 C 0.69426 0.02106 0.43867 1.00000
C6 C 0.30574 0.52106 0.56133 1.00000
C7 C 0.12494 0.01060 0.23442 1.00000
C8 C 0.87506 0.51060 0.76558 1.00000
N1 N 0.16041 0.22610 0.94386 1.00000
N2 N 0.83959 0.72610 0.05614 1.00000
N3 N 0.04910 0.50270 0.34301 1.00000
N4 N 0.95090 0.00270 0.65699 1.00000
N5 N 0.90294 0.46857 0.19071 1.00000
N6 N 0.09706 0.96857 0.80929 1.00000
N7 N 0.35621 0.46669 0.30745 1.00000
N8 N 0.64379 0.96669 0.69255 1.00000
N9 N 0.06649 0.51077 0.77162 1.00000
N10 N 0.93351 0.01077 0.22838 1.00000
N11 N 0.22529 0.01363 0.30448 1.00000
N12 N 0.77471 0.51363 0.69552 1.00000
N13 N 0.31371 0.63485 0.00959 1.00000
N14 N 0.68629 0.13485 0.99041 1.00000
N15 N 0.26413 0.34465 0.58012 1.00000
N16 N 0.73587 0.84465 0.41988 1.00000
N17 N 0.15638 0.20841 0.02143 1.00000
N18 N 0.84362 0.70841 0.97857 1.00000
N19 N 0.47648 0.41643 0.25072 1.00000
N20 N 0.52352 0.91643 0.74928 1.00000
N21 N 0.21777 0.38509 0.92779 1.00000
N22 N 0.78223 0.88509 0.07221 1.00000
N23 N 0.68021 0.25411 0.50121 1.00000
N24 N 0.31979 0.75411 0.49879 1.00000
N25 N 0.10018 0.45899 0.21216 1.00000
N26 N 0.89982 0.95899 0.78784 1.00000
N27 N 0.59394 0.27683 0.42909 1.00000
N28 N 0.40606 0.77683 0.57091 1.00000
N29 N 0.60159 0.13060 0.38816 1.00000
N30 N 0.39841 0.63060 0.61184 1.00000
N31 N 0.12940 0.01234 0.37286 1.00000
N32 N 0.87060 0.51234 0.62714 1.00000
N33 N 0.21678 0.01046 0.16910 1.00000
N34 N 0.78322 0.51046 0.83090 1.00000
N35 N 0.21191 0.35539 0.05705 1.00000
N36 N 0.78809 0.85539 0.94295 1.00000
N37 N 0.25572 0.59251 0.49145 1.00000
N38 N 0.74428 0.09251 0.50855 1.00000
N39 N 0.41657 0.02263 0.17582 1.00000
N40 N 0.58343 0.52263 0.82418 1.00000
O1 O 0.18881 0.25181 0.52715 1.00000
O2 O 0.81119 0.75181 0.47285 1.00000
O3 O 0.30576 0.29661 0.64887 1.00000
O4 O 0.69424 0.79661 0.35113 1.00000
O5 O 0.34443 0.68662 0.07800 1.00000
O6 O 0.65557 0.18662 0.92200 1.00000
O7 O 0.66456 0.22274 0.04970 1.00000
O8 O 0.33544 0.72274 0.95030 1.00000
