H9C4Se2N
Alexandria ALEXAlex-ID: agm006233148 · 空间群: P2_1/c (#14)
基础信息
化学式
H9C4Se2N
Alex-ID
agm006233148
元素数
4
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
825.46
ų
晶胞参数 a
7.3887
Å
晶胞参数 b
9.4635
Å
晶胞参数 c
11.8095
Å
α 角
88.48
°
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
H9C4Se2N
H
36.00 · 56.3%
C
16.00 · 25.0%
Se
8.00 · 12.5%
N
4.00 · 6.3%
能量与稳定性
凸包上方能量
0.1989
eV/atom
形成能
-0.1216
eV/atom
校正后总能量
-331.7325
eV
原始总能量
-331.7325
eV
电子结构
间接带隙
3.5099
eV
直接带隙
3.5108
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C4D9_25_spg14
分解产物
H8Se5N2 H4C H3N C
计算时间
2023-12-26 00:39:56
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: agm006233148).
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 agm006233148
data_agm006233148
_cell_length_a 7.38869
_cell_length_b 9.46349
_cell_length_c 11.80954
_cell_angle_alpha 88.47509
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 825.46365
_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 0.40766 0.95148 0.22176 1.00000
H2 H 0.90766 0.04852 0.27824 1.00000
H3 H 0.59234 0.04852 0.77824 1.00000
H4 H 0.09234 0.95148 0.72176 1.00000
H5 H 0.51598 0.86214 0.34110 1.00000
H6 H 0.01598 0.13786 0.15890 1.00000
H7 H 0.48402 0.13786 0.65890 1.00000
H8 H 0.98402 0.86214 0.84110 1.00000
H9 H 0.27594 0.90216 0.34601 1.00000
H10 H 0.77594 0.09784 0.15399 1.00000
H11 H 0.72406 0.09784 0.65399 1.00000
H12 H 0.22406 0.90216 0.84601 1.00000
H13 H 0.19201 0.49337 0.32696 1.00000
H14 H 0.69201 0.50663 0.17304 1.00000
H15 H 0.80799 0.50663 0.67304 1.00000
H16 H 0.30799 0.49337 0.82696 1.00000
H17 H 0.14531 0.65820 0.39752 1.00000
H18 H 0.64531 0.34180 0.10248 1.00000
H19 H 0.85469 0.34180 0.60248 1.00000
H20 H 0.35469 0.65820 0.89752 1.00000
H21 H 0.36535 0.57306 0.41177 1.00000
H22 H 0.86535 0.42694 0.08823 1.00000
H23 H 0.63465 0.42694 0.58823 1.00000
H24 H 0.13465 0.57306 0.91177 1.00000
H25 H 0.14082 0.83399 0.09216 1.00000
H26 H 0.64082 0.16601 0.40784 1.00000
H27 H 0.85918 0.16601 0.90784 1.00000
H28 H 0.35918 0.83399 0.59216 1.00000
H29 H 0.01969 0.78493 0.22064 1.00000
H30 H 0.51969 0.21507 0.27936 1.00000
H31 H 0.98031 0.21507 0.77936 1.00000
H32 H 0.48031 0.78493 0.72064 1.00000
H33 H 0.05784 0.65509 0.11301 1.00000
H34 H 0.55784 0.34491 0.38699 1.00000
H35 H 0.94216 0.34491 0.88699 1.00000
H36 H 0.44216 0.65509 0.61301 1.00000
C1 C 0.39073 0.87444 0.29213 1.00000
C2 C 0.89073 0.12556 0.20787 1.00000
C3 C 0.60927 0.12556 0.70787 1.00000
C4 C 0.10927 0.87444 0.79213 1.00000
C5 C 0.24782 0.59255 0.35721 1.00000
C6 C 0.74782 0.40745 0.14279 1.00000
C7 C 0.75218 0.40745 0.64279 1.00000
C8 C 0.25218 0.59255 0.85721 1.00000
C9 C 0.11030 0.74886 0.15394 1.00000
C10 C 0.61030 0.25114 0.34606 1.00000
C11 C 0.88970 0.25114 0.84606 1.00000
C12 C 0.38970 0.74886 0.65394 1.00000
C13 C 0.27343 0.30449 0.08079 1.00000
C14 C 0.77343 0.69551 0.41921 1.00000
C15 C 0.72657 0.69551 0.91921 1.00000
C16 C 0.22657 0.30449 0.58079 1.00000
Se1 Se 0.34097 0.69309 0.22301 1.00000
Se2 Se 0.84097 0.30691 0.27699 1.00000
Se3 Se 0.65903 0.30691 0.77699 1.00000
Se4 Se 0.15903 0.69309 0.72301 1.00000
Se5 Se 0.36851 0.14851 0.01868 1.00000
Se6 Se 0.86851 0.85149 0.48132 1.00000
Se7 Se 0.63149 0.85149 0.98132 1.00000
Se8 Se 0.13149 0.14851 0.51868 1.00000
N1 N 0.20900 0.40547 0.12256 1.00000
N2 N 0.70900 0.59453 0.37744 1.00000
N3 N 0.79100 0.59453 0.87744 1.00000
N4 N 0.29100 0.40547 0.62256 1.00000
