H12C2N14O
Alexandria ALEXAlex-ID: agm005254480 · 空间群: P2/c (#13)
基础信息
化学式
H12C2N14O
Alex-ID
agm005254480
元素数
4
位点数
58
空间群
P2/c (#13)
晶系
monoclinic
体积
547.69
ų
晶胞参数 a
3.7446
Å
晶胞参数 b
9.0393
Å
晶胞参数 c
16.3536
Å
α 角
81.65
°
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
H12C2N14O
H
24.00 · 41.4%
C
4.00 · 6.9%
N
28.00 · 48.3%
O
2.00 · 3.4%
能量与稳定性
凸包上方能量
0.1467
eV/atom
形成能
-0.2880
eV/atom
校正后总能量
-363.9389
eV
原始总能量
-362.5343
eV
电子结构
间接带隙
1.9713
eV
直接带隙
1.9713
eV
费米能级态密度
0.0000
总磁矩
0.0031
μB
其他信息
原型 ID
AB2C12D14_8_spg13
分解产物
H4CN2O H9C6N11 H3N N2
计算时间
2023-05-30 04:35:16.242302
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: agm005254480).
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 agm005254480
data_agm005254480
_cell_length_a 3.74464
_cell_length_b 9.03932
_cell_length_c 16.35363
_cell_angle_alpha 81.64991
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 547.68600
_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 0.70576 0.54940 0.37310 1.00000
H2 H 0.70576 0.45060 0.12690 1.00000
H3 H 0.29424 0.45060 0.62690 1.00000
H4 H 0.29424 0.54940 0.87310 1.00000
H5 H 0.56748 0.86079 0.32859 1.00000
H6 H 0.56748 0.13921 0.17141 1.00000
H7 H 0.43252 0.13921 0.67141 1.00000
H8 H 0.43252 0.86079 0.82859 1.00000
H9 H 0.55464 0.76402 0.42781 1.00000
H10 H 0.55464 0.23598 0.07219 1.00000
H11 H 0.44536 0.23598 0.57219 1.00000
H12 H 0.44536 0.76402 0.92781 1.00000
H13 H 0.24487 0.72328 0.35495 1.00000
H14 H 0.24487 0.27672 0.14505 1.00000
H15 H 0.75513 0.27672 0.64505 1.00000
H16 H 0.75513 0.72328 0.85495 1.00000
H17 H 0.05297 0.93794 0.71945 1.00000
H18 H 0.05297 0.06206 0.78055 1.00000
H19 H 0.94703 0.06206 0.28055 1.00000
H20 H 0.94703 0.93794 0.21945 1.00000
H21 H 0.71402 0.64586 0.27949 1.00000
H22 H 0.71402 0.35414 0.22051 1.00000
H23 H 0.28598 0.35414 0.72051 1.00000
H24 H 0.28598 0.64586 0.77949 1.00000
C1 C 0.82749 0.85880 0.57357 1.00000
C2 C 0.82749 0.14120 0.92643 1.00000
C3 C 0.17251 0.14120 0.42643 1.00000
C4 C 0.17251 0.85880 0.07357 1.00000
N1 N 0.55521 0.65047 0.59763 1.00000
N2 N 0.55521 0.34953 0.90237 1.00000
N3 N 0.44479 0.34953 0.40237 1.00000
N4 N 0.44479 0.65047 0.09763 1.00000
N5 N 0.98853 0.99130 0.53929 1.00000
N6 N 0.98853 0.00870 0.96071 1.00000
N7 N 0.01147 0.00870 0.46071 1.00000
N8 N 0.01147 0.99130 0.03929 1.00000
N9 N 0.80986 0.82406 0.65650 1.00000
N10 N 0.80986 0.17594 0.84350 1.00000
N11 N 0.19014 0.17594 0.34350 1.00000
N12 N 0.19014 0.82406 0.15650 1.00000
N13 N 0.66994 0.75190 0.53599 1.00000
N14 N 0.66994 0.24810 0.96401 1.00000
N15 N 0.33006 0.24810 0.46401 1.00000
N16 N 0.33006 0.75190 0.03599 1.00000
N17 N 0.64064 0.69342 0.67029 1.00000
N18 N 0.64064 0.30658 0.82971 1.00000
N19 N 0.35936 0.30658 0.32971 1.00000
N20 N 0.35936 0.69342 0.17029 1.00000
N21 N 0.51101 0.75731 0.36438 1.00000
N22 N 0.51101 0.24269 0.13562 1.00000
N23 N 0.48899 0.24269 0.63562 1.00000
N24 N 0.48899 0.75731 0.86438 1.00000
N25 N 0.77248 0.65273 0.34050 1.00000
N26 N 0.77248 0.34727 0.15950 1.00000
N27 N 0.22752 0.34727 0.65950 1.00000
N28 N 0.22752 0.65273 0.84050 1.00000
O1 O 0.21279 0.00000 0.75000 1.00000
O2 O 0.78721 0.00000 0.25000 1.00000
