H10C3NClO
Alexandria ALEXAlex-ID: agm005287962 · 空间群: Pnma (#62)
基础信息
化学式
H10C3NClO
Alex-ID
agm005287962
元素数
5
位点数
64
空间群
Pnma (#62)
晶系
orthorhombic
体积
623.92
ų
晶胞参数 a
5.7103
Å
晶胞参数 b
7.7419
Å
晶胞参数 c
14.1131
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
H10C3NClO
H
40.00 · 62.5%
C
12.00 · 18.8%
N
4.00 · 6.3%
Cl
4.00 · 6.3%
O
4.00 · 6.3%
能量与稳定性
凸包上方能量
0.2414
eV/atom
形成能
-0.4632
eV/atom
校正后总能量
-326.5820
eV
原始总能量
-323.7728
eV
电子结构
间接带隙
5.2951
eV
直接带隙
5.2951
eV
费米能级态密度
0.0000
总磁矩
0.5228
μB
其他信息
原型 ID
ABCD3E10_15_spg62
分解产物
H4NCl H4C H2O C
计算时间
2023-05-20 07:36:18.457881
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: agm005287962).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005287962
data_agm005287962
_cell_length_a 5.71034
_cell_length_b 7.74186
_cell_length_c 14.11308
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 623.91955
_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 0.77964 0.86705 0.57288 1.00000
H2 H 0.75012 0.09429 0.92245 1.00000
H3 H 0.02344 0.25000 0.71333 1.00000
H4 H 0.25012 0.59429 0.57755 1.00000
H5 H 0.46955 0.47854 0.64477 1.00000
H6 H 0.53045 0.52146 0.35523 1.00000
H7 H 0.74988 0.09429 0.42245 1.00000
H8 H 0.42715 0.25000 0.49963 1.00000
H9 H 0.76229 0.09222 0.29450 1.00000
H10 H 0.53045 0.97854 0.35523 1.00000
H11 H 0.52344 0.75000 0.78667 1.00000
H12 H 0.23771 0.59222 0.70550 1.00000
H13 H 0.73771 0.09222 0.79450 1.00000
H14 H 0.72036 0.63295 0.07288 1.00000
H15 H 0.46955 0.02146 0.64477 1.00000
H16 H 0.24988 0.59429 0.07755 1.00000
H17 H 0.26229 0.59222 0.20550 1.00000
H18 H 0.73771 0.40778 0.79450 1.00000
H19 H 0.03045 0.02146 0.14477 1.00000
H20 H 0.27964 0.36705 0.92712 1.00000
H21 H 0.77964 0.63295 0.57288 1.00000
H22 H 0.27964 0.13295 0.92712 1.00000
H23 H 0.24988 0.90571 0.07755 1.00000
H24 H 0.74988 0.40571 0.42245 1.00000
H25 H 0.75012 0.40571 0.92245 1.00000
H26 H 0.03045 0.47854 0.14477 1.00000
H27 H 0.25012 0.90571 0.57755 1.00000
H28 H 0.96955 0.52146 0.85523 1.00000
H29 H 0.96955 0.97854 0.85523 1.00000
H30 H 0.92715 0.75000 0.00037 1.00000
H31 H 0.22036 0.13295 0.42712 1.00000
H32 H 0.22036 0.36705 0.42712 1.00000
H33 H 0.57285 0.75000 0.50037 1.00000
H34 H 0.23771 0.90778 0.70550 1.00000
H35 H 0.07285 0.25000 0.99963 1.00000
H36 H 0.76229 0.40778 0.29450 1.00000
H37 H 0.47656 0.25000 0.21333 1.00000
H38 H 0.72036 0.86705 0.07288 1.00000
H39 H 0.97656 0.75000 0.28667 1.00000
H40 H 0.26229 0.90778 0.20550 1.00000
C1 C 0.35229 0.59063 0.64338 1.00000
C2 C 0.67318 0.75000 0.56666 1.00000
C3 C 0.82682 0.75000 0.06666 1.00000
C4 C 0.64771 0.09063 0.35662 1.00000
C5 C 0.85229 0.09063 0.85662 1.00000
C6 C 0.35229 0.90937 0.64338 1.00000
C7 C 0.17318 0.25000 0.93334 1.00000
C8 C 0.32682 0.25000 0.43334 1.00000
C9 C 0.64771 0.40937 0.35662 1.00000
C10 C 0.14771 0.59063 0.14338 1.00000
C11 C 0.85229 0.40937 0.85662 1.00000
C12 C 0.14771 0.90937 0.14338 1.00000
N1 N 0.00070 0.25000 0.85382 1.00000
N2 N 0.49930 0.25000 0.35382 1.00000
N3 N 0.50070 0.75000 0.64618 1.00000
N4 N 0.99930 0.75000 0.14618 1.00000
Cl1 Cl 0.82897 0.25000 0.60253 1.00000
Cl2 Cl 0.32897 0.75000 0.89747 1.00000
Cl3 Cl 0.67103 0.25000 0.10253 1.00000
Cl4 Cl 0.17103 0.75000 0.39747 1.00000
O1 O 0.86010 0.75000 0.23064 1.00000
O2 O 0.63990 0.75000 0.73064 1.00000
O3 O 0.36010 0.25000 0.26936 1.00000
O4 O 0.13990 0.25000 0.76936 1.00000
