LaP4H4NO12
Alexandria ALEXAlex-ID: agm006328065 · 空间群: P2_1/c (#14)
基础信息
化学式
LaP4H4NO12
Alex-ID
agm006328065
元素数
5
位点数
88
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,065.57
ų
晶胞参数 a
10.7688
Å
晶胞参数 b
9.4080
Å
晶胞参数 c
12.9321
Å
α 角
90.00
°
β 角
125.58
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
LaP4H4NO12
La
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
0.0000
eV/atom
形成能
-2.4330
eV/atom
校正后总能量
-642.0116
eV
原始总能量
-608.3017
eV
电子结构
间接带隙
5.1872
eV
直接带隙
5.1890
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB
其他信息
原型 ID
ABC4D4E12_7_spg14
分解产物
LaP4H4NO12
计算时间
2024-12-10 01:11:21
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: agm006328065).
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 agm006328065
data_agm006328065
_cell_length_a 10.76880
_cell_length_b 9.40803
_cell_length_c 12.93208
_cell_angle_alpha 90.00000
_cell_angle_beta 125.58096
_cell_angle_gamma 90.00000
_cell_volume 1065.56966
_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
La1 La 0.68869 0.28042 0.69369 1.00000
La2 La 0.31131 0.78042 0.80631 1.00000
La3 La 0.31131 0.71958 0.30631 1.00000
La4 La 0.68869 0.21958 0.19369 1.00000
P1 P 0.38367 0.41156 0.74207 1.00000
P2 P 0.61633 0.91156 0.75793 1.00000
P3 P 0.31385 0.17555 0.85134 1.00000
P4 P 0.19730 0.59396 0.51424 1.00000
P5 P 0.68615 0.82445 0.14866 1.00000
P6 P 0.38367 0.08844 0.24207 1.00000
P7 P 0.80270 0.40604 0.48576 1.00000
P8 P 0.97991 0.96620 0.23557 1.00000
P9 P 0.19730 0.90604 0.01424 1.00000
P10 P 0.80270 0.09396 0.98576 1.00000
P11 P 0.02009 0.46620 0.26443 1.00000
P12 P 0.31385 0.32445 0.35134 1.00000
P13 P 0.97991 0.53380 0.73557 1.00000
P14 P 0.02009 0.03380 0.76443 1.00000
P15 P 0.61633 0.58844 0.25793 1.00000
P16 P 0.68615 0.67555 0.64866 1.00000
H1 H 0.71532 0.92522 0.36894 1.00000
H2 H 0.74354 0.48429 0.99455 1.00000
H3 H 0.13537 0.11251 0.47566 1.00000
H4 H 0.86463 0.88749 0.52434 1.00000
H5 H 0.28468 0.42522 0.13106 1.00000
H6 H 0.25646 0.51571 0.00545 1.00000
H7 H 0.68208 0.65261 0.96992 1.00000
H8 H 0.31792 0.34739 0.03008 1.00000
H9 H 0.28468 0.07478 0.63106 1.00000
H10 H 0.13537 0.38749 0.97566 1.00000
H11 H 0.25646 0.98429 0.50545 1.00000
H12 H 0.31792 0.15261 0.53008 1.00000
H13 H 0.71532 0.57478 0.86894 1.00000
H14 H 0.74354 0.01571 0.49455 1.00000
H15 H 0.68208 0.84739 0.46992 1.00000
H16 H 0.86463 0.61251 0.02434 1.00000
N1 N 0.75147 0.91801 0.46284 1.00000
N2 N 0.75147 0.58199 0.96284 1.00000
N3 N 0.24853 0.08199 0.53716 1.00000
N4 N 0.24853 0.41801 0.03716 1.00000
O1 O 0.86595 0.10290 0.68728 1.00000
O2 O 0.14775 0.34090 0.32434 1.00000
O3 O 0.29978 0.86078 0.97699 1.00000
O4 O 0.48549 0.67074 0.23920 1.00000
O5 O 0.94333 0.42391 0.79922 1.00000
O6 O 0.57986 0.77402 0.01349 1.00000
O7 O 0.14775 0.15910 0.82434 1.00000
O8 O 0.13405 0.89710 0.31272 1.00000
O9 O 0.72516 0.80553 0.74444 1.00000
O10 O 0.42014 0.27402 0.48651 1.00000
O11 O 0.73754 0.94692 0.90634 1.00000
O12 O 0.16087 0.69788 0.58107 1.00000
O13 O 0.13405 0.60290 0.81272 1.00000
O14 O 0.48549 0.82926 0.73920 1.00000
O15 O 0.70022 0.13922 0.02301 1.00000
O16 O 0.70022 0.36078 0.52301 1.00000
O17 O 0.26246 0.44692 0.59366 1.00000
O18 O 0.85225 0.65910 0.67566 1.00000
O19 O 0.51451 0.17074 0.26080 1.00000
O20 O 0.64954 0.95290 0.19585 1.00000
O21 O 0.72516 0.69447 0.24444 1.00000
O22 O 0.51451 0.32926 0.76080 1.00000
O23 O 0.05667 0.57609 0.20078 1.00000
O24 O 0.27484 0.19447 0.25556 1.00000
O25 O 0.26246 0.05308 0.09366 1.00000
O26 O 0.85225 0.84090 0.17566 1.00000
O27 O 0.58166 0.04207 0.67843 1.00000
O28 O 0.29978 0.63922 0.47699 1.00000
O29 O 0.95955 0.03259 0.11058 1.00000
O30 O 0.73754 0.55308 0.40634 1.00000
O31 O 0.58166 0.45793 0.17843 1.00000
O32 O 0.35046 0.45290 0.30415 1.00000
O33 O 0.83913 0.30212 0.41893 1.00000
O34 O 0.04045 0.53259 0.38942 1.00000
O35 O 0.94333 0.07609 0.29922 1.00000
O36 O 0.27484 0.30553 0.75556 1.00000
O37 O 0.16087 0.80212 0.08107 1.00000
O38 O 0.05667 0.92391 0.70078 1.00000
O39 O 0.64954 0.54710 0.69585 1.00000
O40 O 0.41834 0.54207 0.82157 1.00000
O41 O 0.41834 0.95793 0.32157 1.00000
O42 O 0.83913 0.19788 0.91893 1.00000
O43 O 0.86595 0.39710 0.18728 1.00000
O44 O 0.04045 0.96741 0.88942 1.00000
O45 O 0.57986 0.72598 0.51349 1.00000
O46 O 0.35046 0.04710 0.80415 1.00000
O47 O 0.95955 0.46741 0.61058 1.00000
O48 O 0.42014 0.22598 0.98651 1.00000
