YP4H4NO12
Alexandria ALEXAlex-ID: agm006328034 · 空间群: P2_1/c (#14)
基础信息
化学式
YP4H4NO12
Alex-ID
agm006328034
元素数
5
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
994.49
ų
晶胞参数 a
10.4593
Å
晶胞参数 b
9.0715
Å
晶胞参数 c
12.7272
Å
α 角
90.00
°
β 角
124.56
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
YP4H4NO12
Y
4.00 · 4.5%
P
16.00 · 18.2%
H
16.00 · 18.2%
N
4.00 · 4.5%
O
48.00 · 54.5%
能量与稳定性
凸包上方能量
0.0141
eV/atom
形成能
-2.4195
eV/atom
校正后总能量
-646.9655
eV
原始总能量
-613.2556
eV
电子结构
间接带隙
5.5233
eV
直接带隙
5.5233
eV
费米能级态密度
0.0000
总磁矩
0.0001
μB
其他信息
原型 ID
ABC4D4E12_7_spg14
分解产物
PH4NO3 Y(PO3)3
计算时间
2025-02-02 06:38:29
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: agm006328034).
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 agm006328034
data_agm006328034
_cell_length_a 10.45932
_cell_length_b 9.07147
_cell_length_c 12.72715
_cell_angle_alpha 90.00000
_cell_angle_beta 124.55893
_cell_angle_gamma 90.00000
_cell_volume 994.48573
_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
Y1 Y 0.81226 0.27811 0.81015 1.00000
Y2 Y 0.18774 0.77811 0.68985 1.00000
Y3 Y 0.18774 0.72189 0.18985 1.00000
Y4 Y 0.81226 0.22189 0.31015 1.00000
P1 P 0.11004 0.41385 0.75574 1.00000
P2 P 0.88996 0.91385 0.74426 1.00000
P3 P 0.17906 0.17275 0.63890 1.00000
P4 P 0.30104 0.60710 0.98017 1.00000
P5 P 0.82094 0.82725 0.36110 1.00000
P6 P 0.11004 0.08615 0.25574 1.00000
P7 P 0.69896 0.39290 0.01983 1.00000
P8 P 0.52188 0.97207 0.27231 1.00000
P9 P 0.30104 0.89290 0.48017 1.00000
P10 P 0.69896 0.10710 0.51983 1.00000
P11 P 0.47812 0.47207 0.22769 1.00000
P12 P 0.17906 0.32725 0.13890 1.00000
P13 P 0.52188 0.52793 0.77231 1.00000
P14 P 0.47812 0.02793 0.72769 1.00000
P15 P 0.88996 0.58615 0.24426 1.00000
P16 P 0.82094 0.67275 0.86110 1.00000
H1 H 0.77456 0.93532 0.13205 1.00000
H2 H 0.74203 0.47326 0.50303 1.00000
H3 H 0.37128 0.11510 0.02163 1.00000
H4 H 0.62872 0.88490 0.97837 1.00000
H5 H 0.22544 0.43532 0.36795 1.00000
H6 H 0.25797 0.52674 0.49697 1.00000
H7 H 0.81821 0.64310 0.53486 1.00000
H8 H 0.18179 0.35690 0.46514 1.00000
H9 H 0.22544 0.06468 0.86795 1.00000
H10 H 0.37128 0.38490 0.52163 1.00000
H11 H 0.25797 0.97326 0.99697 1.00000
H12 H 0.18179 0.14310 0.96514 1.00000
H13 H 0.77456 0.56468 0.63205 1.00000
H14 H 0.74203 0.02674 0.00303 1.00000
H15 H 0.81821 0.85690 0.03486 1.00000
H16 H 0.62872 0.61510 0.47837 1.00000
N1 N 0.74037 0.92512 0.03842 1.00000
N2 N 0.74037 0.57488 0.53842 1.00000
N3 N 0.25963 0.07488 0.96158 1.00000
N4 N 0.25963 0.42512 0.46158 1.00000
O1 O 0.63494 0.09861 0.80618 1.00000
O2 O 0.34843 0.34200 0.16404 1.00000
O3 O 0.20155 0.84041 0.52275 1.00000
O4 O 0.02356 0.67062 0.26164 1.00000
O5 O 0.56479 0.41747 0.70859 1.00000
O6 O 0.92744 0.76969 0.49460 1.00000
O7 O 0.34843 0.15800 0.66404 1.00000
O8 O 0.36506 0.90139 0.19382 1.00000
O9 O 0.78040 0.80116 0.75884 1.00000
O10 O 0.07256 0.26969 0.00540 1.00000
O11 O 0.76828 0.95319 0.59617 1.00000
O12 O 0.33600 0.71086 0.90770 1.00000
O13 O 0.36506 0.59861 0.69382 1.00000
O14 O 0.02356 0.82938 0.76164 1.00000
O15 O 0.79845 0.15959 0.47725 1.00000
O16 O 0.79845 0.34041 0.97725 1.00000
O17 O 0.23172 0.45319 0.90383 1.00000
O18 O 0.65157 0.65800 0.83596 1.00000
O19 O 0.97644 0.17062 0.23836 1.00000
O20 O 0.85924 0.96404 0.31727 1.00000
O21 O 0.78040 0.69884 0.25884 1.00000
O22 O 0.97644 0.32938 0.73836 1.00000
O23 O 0.43521 0.58253 0.29141 1.00000
O24 O 0.21960 0.19884 0.24116 1.00000
O25 O 0.23172 0.04681 0.40383 1.00000
O26 O 0.65157 0.84200 0.33596 1.00000
O27 O 0.92234 0.04812 0.82480 1.00000
O28 O 0.20155 0.65959 0.02275 1.00000
O29 O 0.53829 0.04454 0.39630 1.00000
O30 O 0.76828 0.54681 0.09617 1.00000
O31 O 0.92234 0.45188 0.32480 1.00000
O32 O 0.14076 0.46404 0.18273 1.00000
O33 O 0.66400 0.28914 0.09230 1.00000
O34 O 0.46171 0.54454 0.10370 1.00000
O35 O 0.56479 0.08253 0.20859 1.00000
O36 O 0.21960 0.30116 0.74116 1.00000
O37 O 0.33600 0.78914 0.40770 1.00000
O38 O 0.43521 0.91747 0.79141 1.00000
O39 O 0.85924 0.53596 0.81727 1.00000
O40 O 0.07766 0.54812 0.67520 1.00000
O41 O 0.07766 0.95188 0.17520 1.00000
O42 O 0.66400 0.21086 0.59230 1.00000
O43 O 0.63494 0.40139 0.30618 1.00000
O44 O 0.46171 0.95546 0.60370 1.00000
O45 O 0.92744 0.73031 0.99460 1.00000
O46 O 0.14076 0.03596 0.68273 1.00000
O47 O 0.53829 0.45546 0.89630 1.00000
O48 O 0.07256 0.23031 0.50540 1.00000
