H2C2N3
Alexandria ALEXAlex-ID: agm005265582 · 空间群: Pnma (#62)
基础信息
化学式
H2C2N3
Alex-ID
agm005265582
元素数
3
位点数
56
空间群
Pnma (#62)
晶系
orthorhombic
体积
729.74
ų
晶胞参数 a
6.7457
Å
晶胞参数 b
7.4924
Å
晶胞参数 c
14.4385
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
H2C2N3
H
16.00 · 28.6%
C
16.00 · 28.6%
N
24.00 · 42.9%
能量与稳定性
凸包上方能量
0.2276
eV/atom
形成能
-0.0952
eV/atom
校正后总能量
-395.6087
eV
原始总能量
-395.6087
eV
电子结构
间接带隙
3.9419
eV
直接带隙
3.9748
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
A2B2C3_3499_spg62
分解产物
H9C6N11 H3C3N5 C
计算时间
2024-10-04 22:01:57
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: agm005265582).
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 agm005265582
data_agm005265582
_cell_length_a 6.74568
_cell_length_b 7.49237
_cell_length_c 14.43849
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 729.73780
_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 0.99618 0.25000 0.52907 1.00000
H2 H 0.00382 0.75000 0.47093 1.00000
H3 H 0.50382 0.75000 0.02907 1.00000
H4 H 0.49618 0.25000 0.97093 1.00000
H5 H 0.17409 0.13373 0.58842 1.00000
H6 H 0.82591 0.86627 0.41158 1.00000
H7 H 0.32591 0.86627 0.08842 1.00000
H8 H 0.82591 0.63373 0.41158 1.00000
H9 H 0.67409 0.13373 0.91158 1.00000
H10 H 0.17409 0.36627 0.58842 1.00000
H11 H 0.67409 0.36627 0.91158 1.00000
H12 H 0.32591 0.63373 0.08842 1.00000
H13 H 0.99569 0.25000 0.64488 1.00000
H14 H 0.00431 0.75000 0.35512 1.00000
H15 H 0.50431 0.75000 0.14488 1.00000
H16 H 0.49569 0.25000 0.85512 1.00000
C1 C 0.03056 0.15613 0.12361 1.00000
C2 C 0.96944 0.84387 0.87639 1.00000
C3 C 0.46944 0.84387 0.62361 1.00000
C4 C 0.96944 0.65613 0.87639 1.00000
C5 C 0.53056 0.15613 0.37639 1.00000
C6 C 0.03056 0.34387 0.12361 1.00000
C7 C 0.53056 0.34387 0.37639 1.00000
C8 C 0.46944 0.65613 0.62361 1.00000
C9 C 0.37952 0.04245 0.34362 1.00000
C10 C 0.62048 0.95755 0.65638 1.00000
C11 C 0.12048 0.95755 0.84362 1.00000
C12 C 0.62048 0.54245 0.65638 1.00000
C13 C 0.87952 0.04245 0.15638 1.00000
C14 C 0.37952 0.45755 0.34362 1.00000
C15 C 0.87952 0.45755 0.15638 1.00000
C16 C 0.12048 0.54245 0.84362 1.00000
N1 N 0.08824 0.25000 0.58809 1.00000
N2 N 0.91176 0.75000 0.41191 1.00000
N3 N 0.41176 0.75000 0.08809 1.00000
N4 N 0.58824 0.25000 0.91191 1.00000
N5 N 0.20344 0.10227 0.08442 1.00000
N6 N 0.79656 0.89773 0.91558 1.00000
N7 N 0.29656 0.89773 0.58442 1.00000
N8 N 0.79656 0.60227 0.91558 1.00000
N9 N 0.70344 0.10227 0.41558 1.00000
N10 N 0.20344 0.39773 0.08442 1.00000
N11 N 0.70344 0.39773 0.41558 1.00000
N12 N 0.29656 0.60227 0.58442 1.00000
N13 N 0.30294 0.25000 0.06185 1.00000
N14 N 0.69706 0.75000 0.93815 1.00000
N15 N 0.19706 0.75000 0.56185 1.00000
N16 N 0.80294 0.25000 0.43815 1.00000
N17 N 0.24675 0.54277 0.31633 1.00000
N18 N 0.75325 0.45723 0.68367 1.00000
N19 N 0.25325 0.45723 0.81633 1.00000
N20 N 0.75325 0.04277 0.68367 1.00000
N21 N 0.74675 0.54277 0.18367 1.00000
N22 N 0.24675 0.95723 0.31633 1.00000
N23 N 0.74675 0.95723 0.18367 1.00000
N24 N 0.25325 0.04277 0.81633 1.00000
