PH10C2NO4
Alexandria ALEXAlex-ID: agm005221439 · 空间群: Pc (#7)
基础信息
化学式
PH10C2NO4
Alex-ID
agm005221439
元素数
5
位点数
72
空间群
Pc (#7)
晶系
monoclinic
体积
669.48
ų
晶胞参数 a
9.8112
Å
晶胞参数 b
6.7017
Å
晶胞参数 c
12.2835
Å
α 角
55.99
°
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
PH10C2NO4
P
4.00 · 5.6%
H
40.00 · 55.6%
C
8.00 · 11.1%
N
4.00 · 5.6%
O
16.00 · 22.2%
能量与稳定性
凸包上方能量
0.0679
eV/atom
形成能
-1.0734
eV/atom
校正后总能量
-413.4450
eV
原始总能量
-402.2084
eV
电子结构
间接带隙
5.3610
eV
直接带隙
5.3766
eV
费米能级态密度
0.0000
总磁矩
0.1795
μB
其他信息
原型 ID
ABC2D4E10_25_spg7
分解产物
PH6NO4 H4C C
计算时间
2023-05-20 06:51:56.309616
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: agm005221439).
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 agm005221439
data_agm005221439
_cell_length_a 9.81117
_cell_length_b 6.70171
_cell_length_c 12.28349
_cell_angle_alpha 55.98781
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 669.48353
_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 0.75234 0.58609 0.65837 1.00000
P2 P 0.24766 0.58609 0.15837 1.00000
P3 P 0.24948 0.44647 0.80229 1.00000
P4 P 0.75052 0.44647 0.30229 1.00000
H1 H 0.55361 0.45819 0.76761 1.00000
H2 H 0.44639 0.45819 0.26761 1.00000
H3 H 0.25391 0.48167 0.01475 1.00000
H4 H 0.74609 0.48167 0.51475 1.00000
H5 H 0.04986 0.57116 0.69374 1.00000
H6 H 0.95014 0.57116 0.19374 1.00000
H7 H 0.76433 0.03874 0.47206 1.00000
H8 H 0.23567 0.03874 0.97206 1.00000
H9 H 0.10569 0.07102 0.81688 1.00000
H10 H 0.89431 0.07102 0.31688 1.00000
H11 H 0.12942 0.82704 0.81112 1.00000
H12 H 0.87058 0.82704 0.31112 1.00000
H13 H 0.36958 0.84634 0.81156 1.00000
H14 H 0.63042 0.84634 0.31156 1.00000
H15 H 0.40764 0.12392 0.78260 1.00000
H16 H 0.59236 0.12392 0.28260 1.00000
H17 H 0.88642 0.75887 0.82528 1.00000
H18 H 0.11358 0.75887 0.32528 1.00000
H19 H 0.86393 0.02229 0.82867 1.00000
H20 H 0.13607 0.02229 0.32867 1.00000
H21 H 0.95012 0.76455 0.96106 1.00000
H22 H 0.04988 0.76455 0.46106 1.00000
H23 H 0.00541 0.01097 0.60702 1.00000
H24 H 0.99459 0.01097 0.10702 1.00000
H25 H 0.14530 0.19716 0.59285 1.00000
H26 H 0.85470 0.19716 0.09285 1.00000
H27 H 0.97472 0.26790 0.61263 1.00000
H28 H 0.02528 0.26790 0.11263 1.00000
H29 H 0.60817 0.73675 0.85082 1.00000
H30 H 0.39183 0.73675 0.35082 1.00000
H31 H 0.53633 0.80250 0.96235 1.00000
H32 H 0.46367 0.80250 0.46235 1.00000
H33 H 0.64102 0.02175 0.82798 1.00000
H34 H 0.35898 0.02175 0.32798 1.00000
H35 H 0.54174 0.23100 0.59742 1.00000
H36 H 0.45826 0.23100 0.09742 1.00000
H37 H 0.51207 0.94340 0.62488 1.00000
H38 H 0.48793 0.94340 0.12488 1.00000
H39 H 0.37302 0.14974 0.58040 1.00000
H40 H 0.62698 0.14974 0.08040 1.00000
C1 C 0.93091 0.87101 0.85527 1.00000
C2 C 0.06909 0.87101 0.35527 1.00000
C3 C 0.56656 0.87757 0.86068 1.00000
C4 C 0.43344 0.87757 0.36068 1.00000
C5 C 0.46896 0.08290 0.63494 1.00000
C6 C 0.53104 0.08290 0.13494 1.00000
C7 C 0.04618 0.12242 0.63874 1.00000
C8 C 0.95382 0.12242 0.13874 1.00000
N1 N 0.06235 0.97052 0.78425 1.00000
N2 N 0.93765 0.97052 0.28425 1.00000
N3 N 0.44316 0.98228 0.77618 1.00000
N4 N 0.55684 0.98228 0.27618 1.00000
O1 O 0.65395 0.46658 0.78329 1.00000
O2 O 0.34605 0.46658 0.28329 1.00000
O3 O 0.25246 0.60250 0.85910 1.00000
O4 O 0.74754 0.60250 0.35910 1.00000
O5 O 0.89358 0.58863 0.70649 1.00000
O6 O 0.10642 0.58863 0.20649 1.00000
O7 O 0.74406 0.40316 0.61356 1.00000
O8 O 0.25594 0.40316 0.11356 1.00000
O9 O 0.15254 0.57101 0.67743 1.00000
O10 O 0.84746 0.57101 0.17743 1.00000
O11 O 0.69498 0.82897 0.54738 1.00000
O12 O 0.30502 0.82897 0.04738 1.00000
O13 O 0.17553 0.19799 0.90249 1.00000
O14 O 0.82447 0.19799 0.40249 1.00000
O15 O 0.38815 0.40486 0.76306 1.00000
O16 O 0.61185 0.40486 0.26306 1.00000
