AlP2H12N3O8
Alexandria ALEXAlex-ID: agm005223334 · 空间群: P2_1/c (#14)
基础信息
化学式
AlP2H12N3O8
Alex-ID
agm005223334
元素数
5
位点数
104
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,050.97
ų
晶胞参数 a
10.0858
Å
晶胞参数 b
9.3583
Å
晶胞参数 c
14.0561
Å
α 角
52.39
°
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
AlP2H12N3O8
Al
4.00 · 3.8%
P
8.00 · 7.7%
H
48.00 · 46.2%
N
12.00 · 11.5%
O
32.00 · 30.8%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.6477
eV/atom
校正后总能量
-639.2170
eV
原始总能量
-616.7437
eV
电子结构
间接带隙
4.7851
eV
直接带隙
4.8010
eV
费米能级态密度
0.0000
总磁矩
0.0002
μB
其他信息
原型 ID
AB2C3D8E12_1_spg14
分解产物
AlP2H12N3O8
计算时间
2023-04-29 12:28:19.202302
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: agm005223334).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005223334
data_agm005223334
_cell_length_a 10.08579
_cell_length_b 9.35829
_cell_length_c 14.05606
_cell_angle_alpha 52.38909
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1050.97057
_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
Al1 Al 0.41838 0.97585 0.65346 1.00000
Al2 Al 0.58162 0.02415 0.34654 1.00000
Al3 Al 0.91838 0.02415 0.84654 1.00000
Al4 Al 0.08162 0.97585 0.15346 1.00000
P1 P 0.63928 0.88992 0.84338 1.00000
P2 P 0.36072 0.11008 0.15662 1.00000
P3 P 0.13928 0.11008 0.65662 1.00000
P4 P 0.86072 0.88992 0.34338 1.00000
P5 P 0.45295 0.71905 0.58875 1.00000
P6 P 0.54705 0.28095 0.41125 1.00000
P7 P 0.95295 0.28095 0.91125 1.00000
P8 P 0.04705 0.71905 0.08875 1.00000
H1 H 0.85031 0.88347 0.55934 1.00000
H2 H 0.14969 0.11653 0.44066 1.00000
H3 H 0.35031 0.11653 0.94066 1.00000
H4 H 0.64969 0.88347 0.05934 1.00000
H5 H 0.02082 0.66199 0.55719 1.00000
H6 H 0.97918 0.33801 0.44282 1.00000
H7 H 0.52082 0.33801 0.94281 1.00000
H8 H 0.47918 0.66199 0.05718 1.00000
H9 H 0.23939 0.45136 0.99734 1.00000
H10 H 0.76061 0.54864 0.00266 1.00000
H11 H 0.73939 0.54864 0.50266 1.00000
H12 H 0.26061 0.45136 0.49734 1.00000
H13 H 0.80679 0.83175 0.69662 1.00000
H14 H 0.19321 0.16825 0.30338 1.00000
H15 H 0.30679 0.16825 0.80338 1.00000
H16 H 0.69321 0.83175 0.19662 1.00000
H17 H 0.05836 0.54036 0.70582 1.00000
H18 H 0.94164 0.45964 0.29418 1.00000
H19 H 0.55836 0.45964 0.79418 1.00000
H20 H 0.44164 0.54036 0.20582 1.00000
H21 H 0.76381 0.03502 0.56641 1.00000
H22 H 0.23619 0.96498 0.43359 1.00000
H23 H 0.26381 0.96498 0.93359 1.00000
H24 H 0.73619 0.03502 0.06641 1.00000
H25 H 0.10370 0.45579 0.63161 1.00000
H26 H 0.89630 0.54421 0.36839 1.00000
H27 H 0.60370 0.54421 0.86839 1.00000
H28 H 0.39630 0.45579 0.13161 1.00000
H29 H 0.26176 0.63568 0.85034 1.00000
H30 H 0.73824 0.36432 0.14966 1.00000
H31 H 0.76176 0.36432 0.64966 1.00000
H32 H 0.23824 0.63568 0.35034 1.00000
H33 H 0.18221 0.64104 0.59615 1.00000
H34 H 0.81779 0.35896 0.40385 1.00000
H35 H 0.68221 0.35896 0.90385 1.00000
H36 H 0.31779 0.64104 0.09615 1.00000
H37 H 0.11168 0.53523 0.89309 1.00000
H38 H 0.88832 0.46477 0.10691 1.00000
H39 H 0.61168 0.46477 0.60691 1.00000
H40 H 0.38832 0.53523 0.39309 1.00000
H41 H 0.92496 0.98977 0.60699 1.00000
H42 H 0.07504 0.01023 0.39301 1.00000
H43 H 0.42496 0.01023 0.89301 1.00000
H44 H 0.57504 0.98977 0.10699 1.00000
H45 H 0.17351 0.65444 0.94325 1.00000
H46 H 0.82649 0.34556 0.05675 1.00000
H47 H 0.67351 0.34556 0.55675 1.00000
H48 H 0.32649 0.65444 0.44325 1.00000
N1 N 0.19633 0.56916 0.92080 1.00000
N2 N 0.80367 0.43084 0.07920 1.00000
N3 N 0.69633 0.43084 0.57920 1.00000
N4 N 0.30367 0.56916 0.42080 1.00000
N5 N 0.83556 0.93159 0.60921 1.00000
N6 N 0.16444 0.06841 0.39079 1.00000
N7 N 0.33556 0.06841 0.89079 1.00000
N8 N 0.66444 0.93159 0.10921 1.00000
N9 N 0.09052 0.57395 0.62291 1.00000
N10 N 0.90948 0.42605 0.37709 1.00000
N11 N 0.59052 0.42605 0.87709 1.00000
N12 N 0.40948 0.57395 0.12291 1.00000
O1 O 0.43574 0.76836 0.67717 1.00000
O2 O 0.56426 0.23164 0.32283 1.00000
O3 O 0.93574 0.23164 0.82283 1.00000
O4 O 0.06426 0.76836 0.17717 1.00000
O5 O 0.03403 0.01003 0.76000 1.00000
O6 O 0.96597 0.98997 0.24000 1.00000
O7 O 0.53403 0.98997 0.74000 1.00000
O8 O 0.46597 0.01003 0.26000 1.00000
O9 O 0.32394 0.76157 0.51754 1.00000
O10 O 0.67606 0.23843 0.48246 1.00000
O11 O 0.82394 0.23843 0.98246 1.00000
O12 O 0.17606 0.76157 0.01754 1.00000
O13 O 0.49471 0.52138 0.66231 1.00000
O14 O 0.50529 0.47862 0.33769 1.00000
O15 O 0.99471 0.47862 0.83769 1.00000
O16 O 0.00529 0.52138 0.16231 1.00000
O17 O 0.25687 0.97170 0.70306 1.00000
O18 O 0.74313 0.02830 0.29694 1.00000
O19 O 0.75687 0.02830 0.79694 1.00000
O20 O 0.24313 0.97170 0.20306 1.00000
O21 O 0.07647 0.14406 0.54463 1.00000
O22 O 0.92353 0.85594 0.45537 1.00000
O23 O 0.57647 0.85594 0.95537 1.00000
O24 O 0.42353 0.14406 0.04463 1.00000
O25 O 0.18889 0.28175 0.63600 1.00000
O26 O 0.81111 0.71825 0.36400 1.00000
O27 O 0.68889 0.71825 0.86400 1.00000
O28 O 0.31111 0.28175 0.13600 1.00000
O29 O 0.93188 0.84135 0.99957 1.00000
O30 O 0.06812 0.15865 0.00043 1.00000
O31 O 0.43188 0.15865 0.50043 1.00000
O32 O 0.56812 0.84135 0.49957 1.00000
