SmP4H4NO12
Alexandria ALEXAlex-ID: agm006328186 · 空间群: P2_1/c (#14)
基础信息
化学式
SmP4H4NO12
Alex-ID
agm006328186
元素数
5
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,020.48
ų
晶胞参数 a
10.5689
Å
晶胞参数 b
9.1948
Å
晶胞参数 c
12.8185
Å
α 角
90.00
°
β 角
124.99
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
SmP4H4NO12
Sm
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
0.0038
eV/atom
形成能
-2.4215
eV/atom
校正后总能量
-640.1846
eV
原始总能量
-606.4746
eV
电子结构
间接带隙
5.5032
eV
直接带隙
5.5032
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
Sm(PO3)3 PH4NO3
计算时间
2025-01-04 09:53:56
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: agm006328186).
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 agm006328186
data_agm006328186
_cell_length_a 10.56893
_cell_length_b 9.19484
_cell_length_c 12.81845
_cell_angle_alpha 90.00000
_cell_angle_beta 124.99474
_cell_angle_gamma 90.00000
_cell_volume 1020.47672
_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
Sm1 Sm 0.81206 0.27870 0.80926 1.00000
Sm2 Sm 0.18794 0.77870 0.69074 1.00000
Sm3 Sm 0.18794 0.72130 0.19074 1.00000
Sm4 Sm 0.81206 0.22130 0.30926 1.00000
P1 P 0.11214 0.41272 0.75652 1.00000
P2 P 0.88786 0.91272 0.74348 1.00000
P3 P 0.18137 0.17369 0.64239 1.00000
P4 P 0.30203 0.60241 0.98185 1.00000
P5 P 0.81863 0.82631 0.35761 1.00000
P6 P 0.11214 0.08728 0.25652 1.00000
P7 P 0.69797 0.39759 0.01815 1.00000
P8 P 0.52142 0.97050 0.26959 1.00000
P9 P 0.30203 0.89759 0.48185 1.00000
P10 P 0.69797 0.10241 0.51815 1.00000
P11 P 0.47858 0.47050 0.23041 1.00000
P12 P 0.18137 0.32631 0.14239 1.00000
P13 P 0.52142 0.52950 0.76959 1.00000
P14 P 0.47858 0.02950 0.73041 1.00000
P15 P 0.88786 0.58728 0.24348 1.00000
P16 P 0.81863 0.67369 0.85761 1.00000
H1 H 0.77937 0.93201 0.13225 1.00000
H2 H 0.74570 0.47788 0.50308 1.00000
H3 H 0.36878 0.11551 0.02123 1.00000
H4 H 0.63122 0.88449 0.97877 1.00000
H5 H 0.22063 0.43201 0.36775 1.00000
H6 H 0.25430 0.52212 0.49692 1.00000
H7 H 0.81818 0.64663 0.53340 1.00000
H8 H 0.18182 0.35337 0.46660 1.00000
H9 H 0.22063 0.06799 0.86775 1.00000
H10 H 0.36878 0.38449 0.52123 1.00000
H11 H 0.25430 0.97788 0.99692 1.00000
H12 H 0.18182 0.14663 0.96660 1.00000
H13 H 0.77937 0.56799 0.63225 1.00000
H14 H 0.74570 0.02212 0.00308 1.00000
H15 H 0.81818 0.85337 0.03340 1.00000
H16 H 0.63122 0.61551 0.47877 1.00000
N1 N 0.74328 0.92221 0.03834 1.00000
N2 N 0.74328 0.57779 0.53834 1.00000
N3 N 0.25672 0.07779 0.96166 1.00000
N4 N 0.25672 0.42221 0.46166 1.00000
O1 O 0.63464 0.09953 0.80887 1.00000
O2 O 0.34957 0.34210 0.16815 1.00000
O3 O 0.20081 0.84747 0.52166 1.00000
O4 O 0.02002 0.67111 0.26068 1.00000
O5 O 0.56227 0.41905 0.70633 1.00000
O6 O 0.92502 0.77109 0.49161 1.00000
O7 O 0.34957 0.15790 0.66815 1.00000
O8 O 0.36536 0.90047 0.19113 1.00000
O9 O 0.77849 0.80251 0.75769 1.00000
O10 O 0.07498 0.27109 0.00839 1.00000
O11 O 0.76558 0.95089 0.59547 1.00000
O12 O 0.33830 0.70596 0.91186 1.00000
O13 O 0.36536 0.59953 0.69113 1.00000
O14 O 0.02002 0.82889 0.76068 1.00000
O15 O 0.79919 0.15253 0.47834 1.00000
O16 O 0.79919 0.34747 0.97834 1.00000
O17 O 0.23442 0.45089 0.90453 1.00000
O18 O 0.65043 0.65790 0.83185 1.00000
O19 O 0.97998 0.17111 0.23932 1.00000
O20 O 0.85657 0.96005 0.31286 1.00000
O21 O 0.77849 0.69749 0.25769 1.00000
O22 O 0.97998 0.32889 0.73932 1.00000
O23 O 0.43773 0.58095 0.29367 1.00000
O24 O 0.22151 0.19749 0.24231 1.00000
O25 O 0.23442 0.04911 0.40453 1.00000
O26 O 0.65043 0.84210 0.33185 1.00000
O27 O 0.92182 0.04527 0.82400 1.00000
O28 O 0.20081 0.65253 0.02166 1.00000
O29 O 0.53886 0.04027 0.39371 1.00000
O30 O 0.76558 0.54911 0.09547 1.00000
O31 O 0.92182 0.45473 0.32400 1.00000
O32 O 0.14343 0.46005 0.18714 1.00000
O33 O 0.66170 0.29404 0.08814 1.00000
O34 O 0.46114 0.54027 0.10629 1.00000
O35 O 0.56227 0.08095 0.20633 1.00000
O36 O 0.22151 0.30251 0.74231 1.00000
O37 O 0.33830 0.79404 0.41186 1.00000
O38 O 0.43773 0.91905 0.79367 1.00000
O39 O 0.85657 0.53995 0.81286 1.00000
O40 O 0.07818 0.54527 0.67600 1.00000
O41 O 0.07818 0.95473 0.17600 1.00000
O42 O 0.66170 0.20596 0.58814 1.00000
O43 O 0.63464 0.40047 0.30887 1.00000
O44 O 0.46114 0.95973 0.60629 1.00000
O45 O 0.92502 0.72891 0.99161 1.00000
O46 O 0.14343 0.03995 0.68714 1.00000
O47 O 0.53886 0.45973 0.89371 1.00000
O48 O 0.07498 0.22891 0.50839 1.00000
