Al4P4H11C3NO18
Alexandria ALEXAlex-ID: agm005272247 · 空间群: P-1 (#2)
基础信息
化学式
Al4P4H11C3NO18
Alex-ID
agm005272247
元素数
6
位点数
82
空间群
P-1 (#2)
晶系
triclinic
体积
945.07
ų
晶胞参数 a
9.6310
Å
晶胞参数 b
9.8446
Å
晶胞参数 c
10.7784
Å
α 角
105.24
°
β 角
106.27
°
γ 角
88.74
°
组成
元素组成（原子分数）
组成信息
化学式
Al4P4H11C3NO18
Al
8.00 · 9.8%
P
8.00 · 9.8%
H
22.00 · 26.8%
C
6.00 · 7.3%
N
2.00 · 2.4%
O
36.00 · 43.9%
能量与稳定性
凸包上方能量
0.1511
eV/atom
形成能
-1.9887
eV/atom
校正后总能量
-557.3310
eV
原始总能量
-532.0485
eV
电子结构
间接带隙
1.2042
eV
直接带隙
1.2083
eV
费米能级态密度
-0.0202
总磁矩
4.2856
μB
其他信息
原型 ID
AB3C4D4E11F18_1_spg2
分解产物
P3H30N7O12 AlHO2 AlPO4 H4C H2O C
计算时间
2023-05-30 13:34:01.654984
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: agm005272247).
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 agm005272247
data_agm005272247
_cell_length_a 9.63100
_cell_length_b 9.84460
_cell_length_c 10.77841
_cell_angle_alpha 105.23719
_cell_angle_beta 106.26560
_cell_angle_gamma 88.74497
_cell_volume 945.06940
_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 0.79681 0.22984 0.16166 1.00000
Al2 Al 0.20319 0.77016 0.83834 1.00000
Al3 Al 0.22806 0.49282 0.07813 1.00000
Al4 Al 0.77194 0.50718 0.92187 1.00000
Al5 Al 0.95364 0.17922 0.65887 1.00000
Al6 Al 0.04636 0.82078 0.34113 1.00000
Al7 Al 0.49611 0.98108 0.13124 1.00000
Al8 Al 0.50389 0.01892 0.86876 1.00000
P1 P 0.02885 0.49794 0.79394 1.00000
P2 P 0.97115 0.50206 0.20606 1.00000
P3 P 0.47546 0.28180 0.09611 1.00000
P4 P 0.52454 0.71820 0.90389 1.00000
P5 P 0.79945 0.03574 0.34929 1.00000
P6 P 0.20055 0.96426 0.65071 1.00000
P7 P 0.22778 0.81787 0.13818 1.00000
P8 P 0.77222 0.18213 0.86182 1.00000
H1 H 0.70644 0.97244 0.04204 1.00000
H2 H 0.29356 0.02756 0.95796 1.00000
H3 H 0.53645 0.68424 0.22832 1.00000
H4 H 0.46355 0.31576 0.77168 1.00000
H5 H 0.71204 0.72669 0.30223 1.00000
H6 H 0.28796 0.27331 0.69777 1.00000
H7 H 0.65137 0.55610 0.24077 1.00000
H8 H 0.34863 0.44390 0.75923 1.00000
H9 H 0.51179 0.57980 0.39568 1.00000
H10 H 0.48821 0.42020 0.60432 1.00000
H11 H 0.76249 0.49341 0.45511 1.00000
H12 H 0.23751 0.50659 0.54489 1.00000
H13 H 0.83546 0.66987 0.53178 1.00000
H14 H 0.16454 0.33013 0.46822 1.00000
H15 H 0.72057 0.59568 0.60159 1.00000
H16 H 0.27943 0.40432 0.39841 1.00000
H17 H 0.47758 0.84042 0.42937 1.00000
H18 H 0.52242 0.15958 0.57063 1.00000
H19 H 0.54400 0.79715 0.58490 1.00000
H20 H 0.45600 0.20285 0.41510 1.00000
H21 H 0.66325 0.87646 0.52286 1.00000
H22 H 0.33675 0.12354 0.47714 1.00000
C1 C 0.60584 0.65436 0.42354 1.00000
C2 C 0.39416 0.34564 0.57646 1.00000
C3 C 0.73880 0.59948 0.50650 1.00000
C4 C 0.26120 0.40052 0.49350 1.00000
C5 C 0.57015 0.80059 0.49310 1.00000
C6 C 0.42985 0.19941 0.50690 1.00000
N1 N 0.62857 0.65555 0.29014 1.00000
N2 N 0.37143 0.34445 0.70986 1.00000
O1 O 0.43424 0.17479 0.16501 1.00000
O2 O 0.56576 0.82521 0.83499 1.00000
O3 O 0.39568 0.41881 0.12375 1.00000
O4 O 0.60432 0.58119 0.87625 1.00000
O5 O 0.15004 0.80725 0.98922 1.00000
O6 O 0.84996 0.19275 0.01078 1.00000
O7 O 0.90022 0.54921 0.84956 1.00000
O8 O 0.09978 0.45079 0.15044 1.00000
O9 O 0.08108 0.61318 0.74393 1.00000
O10 O 0.91892 0.38682 0.25607 1.00000
O11 O 0.63799 0.33076 0.16126 1.00000
O12 O 0.36201 0.66924 0.83874 1.00000
O13 O 0.63623 0.00420 0.29155 1.00000
O14 O 0.36377 0.99580 0.70845 1.00000
O15 O 0.83309 0.10787 0.50054 1.00000
O16 O 0.16691 0.89213 0.49946 1.00000
O17 O 0.63537 0.04839 0.05195 1.00000
O18 O 0.36463 0.95161 0.94805 1.00000
O19 O 0.44555 0.21310 0.94243 1.00000
O20 O 0.55445 0.78690 0.05757 1.00000
O21 O 0.85971 0.13092 0.28082 1.00000
O22 O 0.14029 0.86908 0.71918 1.00000
O23 O 0.28628 0.67170 0.15150 1.00000
O24 O 0.71372 0.32830 0.84850 1.00000
O25 O 0.11592 0.85605 0.21835 1.00000
O26 O 0.88408 0.14395 0.78165 1.00000
O27 O 0.98161 0.36151 0.67828 1.00000
O28 O 0.01839 0.63849 0.32172 1.00000
O29 O 0.15440 0.45975 0.90421 1.00000
O30 O 0.84560 0.54025 0.09579 1.00000
O31 O 0.35667 0.92528 0.19558 1.00000
O32 O 0.64333 0.07472 0.80442 1.00000
O33 O 0.87499 0.89261 0.33114 1.00000
O34 O 0.12501 0.10739 0.66886 1.00000
O35 O 0.22128 0.17962 0.98962 1.00000
O36 O 0.77872 0.82038 0.01038 1.00000
