P2H10N6O
Alexandria ALEXAlex-ID: agm005223455 · 空间群: P2_1/c (#14)
基础信息
化学式
P2H10N6O
Alex-ID
agm005223455
元素数
4
位点数
152
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,396.05
ų
晶胞参数 a
14.7937
Å
晶胞参数 b
9.7194
Å
晶胞参数 c
10.3541
Å
α 角
90.00
°
β 角
110.33
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
P2H10N6O
P
16.00 · 10.5%
H
80.00 · 52.6%
N
48.00 · 31.6%
O
8.00 · 5.3%
能量与稳定性
凸包上方能量
0.0143
eV/atom
形成能
-0.7442
eV/atom
校正后总能量
-880.2404
eV
原始总能量
-874.6220
eV
电子结构
间接带隙
4.5018
eV
直接带隙
4.5018
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
AB2C6D10_20_spg14
分解产物
PH4N3 PH8N3O2
计算时间
2024-10-04 14:48:32
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: agm005223455).
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
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005223455
data_agm005223455
_cell_length_a 14.79367
_cell_length_b 9.71940
_cell_length_c 10.35411
_cell_angle_alpha 90.00000
_cell_angle_beta 110.32830
_cell_angle_gamma 90.00000
_cell_volume 1396.04736
_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
P1 P 0.67644 0.76638 0.00968 1.00000
P2 P 0.32356 0.26638 0.49032 1.00000
P3 P 0.32356 0.23362 0.99032 1.00000
P4 P 0.67644 0.73362 0.50968 1.00000
P5 P 0.85501 0.82038 0.95988 1.00000
P6 P 0.14499 0.32038 0.54012 1.00000
P7 P 0.14499 0.17962 0.04012 1.00000
P8 P 0.85501 0.67962 0.45988 1.00000
P9 P 0.17306 0.70115 0.95544 1.00000
P10 P 0.82694 0.20115 0.54456 1.00000
P11 P 0.82694 0.29885 0.04456 1.00000
P12 P 0.17306 0.79885 0.45544 1.00000
P13 P 0.36703 0.69329 0.93784 1.00000
P14 P 0.63297 0.19329 0.56216 1.00000
P15 P 0.63297 0.30671 0.06216 1.00000
P16 P 0.36703 0.80671 0.43784 1.00000
H1 H 0.54245 0.90354 0.91460 1.00000
H2 H 0.45755 0.40354 0.58540 1.00000
H3 H 0.45755 0.09646 0.08540 1.00000
H4 H 0.54245 0.59646 0.41460 1.00000
H5 H 0.63806 0.97092 0.88624 1.00000
H6 H 0.36194 0.47092 0.61376 1.00000
H7 H 0.36194 0.02908 0.11376 1.00000
H8 H 0.63806 0.52908 0.38624 1.00000
H9 H 0.66571 0.55495 0.91411 1.00000
H10 H 0.33429 0.05495 0.58589 1.00000
H11 H 0.33429 0.44505 0.08589 1.00000
H12 H 0.66571 0.94505 0.41411 1.00000
H13 H 0.64272 0.67916 0.79233 1.00000
H14 H 0.35728 0.17916 0.70767 1.00000
H15 H 0.35728 0.32084 0.20767 1.00000
H16 H 0.64272 0.82084 0.29233 1.00000
H17 H 0.76864 0.90982 0.75185 1.00000
H18 H 0.23136 0.40982 0.74815 1.00000
H19 H 0.23136 0.09018 0.24815 1.00000
H20 H 0.76864 0.59018 0.25185 1.00000
H21 H 0.82144 0.03766 0.86662 1.00000
H22 H 0.17856 0.53766 0.63338 1.00000
H23 H 0.17856 0.96234 0.13338 1.00000
H24 H 0.82144 0.46234 0.36662 1.00000
H25 H 0.97669 0.82650 0.16627 1.00000
H26 H 0.02331 0.32650 0.33373 1.00000
H27 H 0.02331 0.17350 0.83373 1.00000
H28 H 0.97669 0.67350 0.66627 1.00000
H29 H 0.01560 0.87429 0.04010 1.00000
H30 H 0.98440 0.37429 0.45990 1.00000
H31 H 0.98440 0.12571 0.95990 1.00000
H32 H 0.01560 0.62571 0.54010 1.00000
H33 H 0.86416 0.58839 0.92383 1.00000
H34 H 0.13584 0.08839 0.57617 1.00000
H35 H 0.13584 0.41161 0.07617 1.00000
H36 H 0.86416 0.91161 0.42383 1.00000
H37 H 0.83920 0.68095 0.77092 1.00000
H38 H 0.16080 0.18095 0.72908 1.00000
H39 H 0.16080 0.31905 0.22908 1.00000
H40 H 0.83920 0.81905 0.27092 1.00000
H41 H 0.14113 0.79639 0.73631 1.00000
H42 H 0.85887 0.29639 0.76369 1.00000
H43 H 0.85887 0.20361 0.26369 1.00000
H44 H 0.14113 0.70361 0.23631 1.00000
H45 H 0.12010 0.91070 0.85087 1.00000
H46 H 0.87990 0.41070 0.64913 1.00000
H47 H 0.87990 0.08930 0.14913 1.00000
H48 H 0.12010 0.58930 0.35087 1.00000
H49 H 0.10362 0.50338 0.84575 1.00000
H50 H 0.89638 0.00338 0.65425 1.00000
H51 H 0.89638 0.49662 0.15425 1.00000
H52 H 0.10362 0.99662 0.34575 1.00000
H53 H 0.03090 0.58851 0.91207 1.00000
H54 H 0.96910 0.08851 0.58793 1.00000
H55 H 0.96910 0.41149 0.08793 1.00000
H56 H 0.03090 0.91149 0.41207 1.00000
H57 H 0.35863 0.92360 0.89311 1.00000
H58 H 0.64137 0.42360 0.60689 1.00000
H59 H 0.64137 0.07640 0.10689 1.00000
H60 H 0.35863 0.57640 0.39311 1.00000
H61 H 0.30767 0.82744 0.74778 1.00000
H62 H 0.69233 0.32744 0.75222 1.00000
H63 H 0.69233 0.17256 0.25222 1.00000
H64 H 0.30767 0.67256 0.24778 1.00000
H65 H 0.51814 0.73517 0.10409 1.00000
H66 H 0.48186 0.23517 0.39591 1.00000
H67 H 0.48186 0.26483 0.89591 1.00000
H68 H 0.51814 0.76483 0.60409 1.00000
H69 H 0.42945 0.70954 0.17298 1.00000
H70 H 0.57055 0.20954 0.32702 1.00000
H71 H 0.57055 0.29046 0.82702 1.00000
H72 H 0.42945 0.79046 0.67298 1.00000
H73 H 0.39416 0.47560 0.87436 1.00000
H74 H 0.60584 0.97560 0.62564 1.00000
H75 H 0.60584 0.52440 0.12564 1.00000
H76 H 0.39416 0.02440 0.37436 1.00000
H77 H 0.47413 0.59261 0.85194 1.00000
H78 H 0.52587 0.09261 0.64806 1.00000
H79 H 0.52587 0.40739 0.14806 1.00000
H80 H 0.47413 0.90739 0.35194 1.00000
N1 N 0.61590 0.91313 0.95232 1.00000
N2 N 0.38410 0.41313 0.54768 1.00000
N3 N 0.38410 0.08687 0.04768 1.00000
N4 N 0.61590 0.58687 0.45232 1.00000
N5 N 0.63397 0.64937 0.88286 1.00000
N6 N 0.36603 0.14937 0.61714 1.00000
N7 N 0.36603 0.35063 0.11714 1.00000
N8 N 0.63397 0.85063 0.38286 1.00000
N9 N 0.78940 0.80133 0.05330 1.00000
N10 N 0.21060 0.30133 0.44670 1.00000
N11 N 0.21060 0.19867 0.94670 1.00000
N12 N 0.78940 0.69867 0.55330 1.00000
N13 N 0.82664 0.93743 0.83647 1.00000
N14 N 0.17336 0.43743 0.66353 1.00000
N15 N 0.17336 0.06257 0.16353 1.00000
N16 N 0.82664 0.56257 0.33647 1.00000
N17 N 0.95815 0.87575 0.07347 1.00000
N18 N 0.04185 0.37575 0.42653 1.00000
N19 N 0.04185 0.12425 0.92653 1.00000
N20 N 0.95815 0.62425 0.57347 1.00000
N21 N 0.86859 0.68043 0.87681 1.00000
N22 N 0.13141 0.18043 0.62319 1.00000
N23 N 0.13141 0.31957 0.12319 1.00000
N24 N 0.86859 0.81957 0.37681 1.00000
N25 N 0.12622 0.81082 0.82544 1.00000
N26 N 0.87378 0.31082 0.67456 1.00000
N27 N 0.87378 0.18918 0.17456 1.00000
N28 N 0.12622 0.68918 0.32544 1.00000
N29 N 0.10085 0.56140 0.92705 1.00000
N30 N 0.89915 0.06140 0.57295 1.00000
N31 N 0.89915 0.43860 0.07295 1.00000
N32 N 0.10085 0.93860 0.42705 1.00000
N33 N 0.27308 0.63374 0.95806 1.00000
N34 N 0.72692 0.13374 0.54194 1.00000
N35 N 0.72692 0.36626 0.04194 1.00000
N36 N 0.27308 0.86626 0.45806 1.00000
N37 N 0.36174 0.83363 0.84210 1.00000
N38 N 0.63826 0.33363 0.65790 1.00000
N39 N 0.63826 0.16637 0.15790 1.00000
N40 N 0.36174 0.66637 0.34210 1.00000
N41 N 0.44555 0.73827 0.08881 1.00000
N42 N 0.55445 0.23827 0.41119 1.00000
N43 N 0.55445 0.26173 0.91119 1.00000
N44 N 0.44555 0.76173 0.58881 1.00000
N45 N 0.40580 0.57623 0.85320 1.00000
N46 N 0.59420 0.07623 0.64680 1.00000
N47 N 0.59420 0.42377 0.14680 1.00000
N48 N 0.40580 0.92377 0.35320 1.00000
O1 O 0.65069 0.71359 0.13085 1.00000
O2 O 0.34931 0.21359 0.36915 1.00000
O3 O 0.34931 0.28641 0.86915 1.00000
O4 O 0.65069 0.78641 0.63085 1.00000
O5 O 0.17108 0.77130 0.08538 1.00000
O6 O 0.82892 0.27130 0.41462 1.00000
O7 O 0.82892 0.22870 0.91462 1.00000
O8 O 0.17108 0.72870 0.58538 1.00000
