Hg4C5N4O
Alexandria ALEXAlex-ID: agm005229540 · 空间群: P2_1/c (#14)
基础信息
化学式
Hg4C5N4O
Alex-ID
agm005229540
元素数
4
位点数
56
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,354.76
ų
晶胞参数 a
14.3324
Å
晶胞参数 b
8.6510
Å
晶胞参数 c
10.9319
Å
α 角
88.18
°
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
Hg4C5N4O
Hg
16.00 · 28.6%
C
20.00 · 35.7%
N
16.00 · 28.6%
O
4.00 · 7.1%
能量与稳定性
凸包上方能量
0.8963
eV/atom
形成能
0.6242
eV/atom
校正后总能量
-302.3708
eV
原始总能量
-299.5616
eV
电子结构
间接带隙
0.6709
eV
直接带隙
0.6749
eV
费米能级态密度
-0.8421
总磁矩
8.0346
μB
其他信息
原型 ID
AB4C4D5_16_spg14
分解产物
CO2 Hg HgN2 C
计算时间
2024-11-12 08:33:12
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: agm005229540).
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 agm005229540
data_agm005229540
_cell_length_a 14.33240
_cell_length_b 8.65100
_cell_length_c 10.93189
_cell_angle_alpha 88.17802
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1354.75535
_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
Hg1 Hg 0.24838 0.91927 0.66825 1.00000
Hg2 Hg 0.25162 0.41927 0.16825 1.00000
Hg3 Hg 0.75162 0.08073 0.33175 1.00000
Hg4 Hg 0.74838 0.58073 0.83175 1.00000
Hg5 Hg 0.00985 0.92330 0.67543 1.00000
Hg6 Hg 0.49015 0.42330 0.17543 1.00000
Hg7 Hg 0.99015 0.07670 0.32457 1.00000
Hg8 Hg 0.50985 0.57670 0.82457 1.00000
Hg9 Hg 0.12737 0.25228 0.74551 1.00000
Hg10 Hg 0.37263 0.75228 0.24551 1.00000
Hg11 Hg 0.87263 0.74772 0.25449 1.00000
Hg12 Hg 0.62737 0.24772 0.75449 1.00000
Hg13 Hg 0.12959 0.90583 0.93526 1.00000
Hg14 Hg 0.37041 0.40583 0.43526 1.00000
Hg15 Hg 0.87041 0.09417 0.06474 1.00000
Hg16 Hg 0.62959 0.59417 0.56474 1.00000
C1 C 0.35941 0.80745 0.58648 1.00000
C2 C 0.14059 0.30745 0.08648 1.00000
C3 C 0.64059 0.19255 0.41352 1.00000
C4 C 0.85941 0.69255 0.91352 1.00000
C5 C 0.88691 0.83542 0.60164 1.00000
C6 C 0.61309 0.33542 0.10164 1.00000
C7 C 0.11309 0.16458 0.39836 1.00000
C8 C 0.38691 0.66458 0.89836 1.00000
C9 C 0.12015 0.49068 0.72912 1.00000
C10 C 0.37985 0.99068 0.22912 1.00000
C11 C 0.87985 0.50932 0.27088 1.00000
C12 C 0.62015 0.00932 0.77088 1.00000
C13 C 0.13103 0.80525 0.10973 1.00000
C14 C 0.36897 0.30525 0.60973 1.00000
C15 C 0.86897 0.19475 0.89027 1.00000
C16 C 0.63103 0.69475 0.39027 1.00000
C17 C 0.13181 0.01156 0.75891 1.00000
C18 C 0.36819 0.51156 0.25891 1.00000
C19 C 0.86819 0.98844 0.24109 1.00000
C20 C 0.63181 0.48844 0.74109 1.00000
N1 N 0.41548 0.73079 0.53949 1.00000
N2 N 0.08452 0.23079 0.03949 1.00000
N3 N 0.58452 0.26921 0.46051 1.00000
N4 N 0.91548 0.76921 0.96051 1.00000
N5 N 0.82158 0.77584 0.55852 1.00000
N6 N 0.67842 0.27584 0.05852 1.00000
N7 N 0.17842 0.22416 0.44148 1.00000
N8 N 0.32158 0.72416 0.94148 1.00000
N9 N 0.11490 0.62521 0.71821 1.00000
N10 N 0.38510 0.12521 0.21821 1.00000
N11 N 0.88510 0.37479 0.28179 1.00000
N12 N 0.61490 0.87479 0.78179 1.00000
N13 N 0.13498 0.74536 0.20719 1.00000
N14 N 0.36502 0.24536 0.70719 1.00000
N15 N 0.86502 0.25464 0.79281 1.00000
N16 N 0.63498 0.75464 0.29281 1.00000
O1 O 0.12078 0.91434 0.49862 1.00000
O2 O 0.37922 0.41434 0.99862 1.00000
O3 O 0.87922 0.08566 0.50138 1.00000
O4 O 0.62078 0.58566 0.00138 1.00000
