NpH12(NO7)2
Alexandria ALEXAlex-ID: agm006397295 · 空间群: Cmc2_1 (#36)
基础信息
化学式
NpH12(NO7)2
Alex-ID
agm006397295
元素数
4
位点数
58
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
662.20
ų
晶胞参数 a
7.8153
Å
晶胞参数 b
7.8153
Å
晶胞参数 c
11.7762
Å
α 角
90.00
°
β 角
90.00
°
γ 角
112.98
°
组成
元素组成（原子分数）
组成信息
化学式
NpH12(NO7)2
Np
2.00 · 3.4%
H
24.00 · 41.4%
N
4.00 · 6.9%
O
28.00 · 48.3%
能量与稳定性
凸包上方能量
0.0000
eV/atom
形成能
-1.5254
eV/atom
校正后总能量
-362.7503
eV
原始总能量
-343.0862
eV
电子结构
间接带隙
0.2061
eV
直接带隙
0.2061
eV
费米能级态密度
10.2898
总磁矩
2.0005
μB
其他信息
原型 ID
AB2C12D14_10_spg36
分解产物
NpH12(NO7)2
计算时间
2025-01-31 14:40:22
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: agm006397295).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006397295
data_agm006397295
_cell_length_a 7.81528
_cell_length_b 7.81528
_cell_length_c 11.77622
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 112.97797
_cell_volume 662.20468
_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
Np1 Np 0.36070 0.36070 0.75152 1.00000
Np2 Np 0.63930 0.63930 0.25152 1.00000
H1 H 0.13761 0.58600 0.67666 1.00000
H2 H 0.58600 0.13761 0.67666 1.00000
H3 H 0.86239 0.41400 0.17666 1.00000
H4 H 0.41400 0.86239 0.17666 1.00000
H5 H 0.15365 0.60275 0.81688 1.00000
H6 H 0.60275 0.15365 0.81688 1.00000
H7 H 0.84635 0.39725 0.31688 1.00000
H8 H 0.39725 0.84635 0.31688 1.00000
H9 H 0.00255 0.72208 0.92376 1.00000
H10 H 0.72208 0.00255 0.92376 1.00000
H11 H 0.99745 0.27792 0.42376 1.00000
H12 H 0.27792 0.99745 0.42376 1.00000
H13 H 0.77474 0.20288 0.97926 1.00000
H14 H 0.20288 0.77474 0.97926 1.00000
H15 H 0.22526 0.79712 0.47926 1.00000
H16 H 0.79712 0.22526 0.47926 1.00000
H17 H 0.97290 0.70029 0.57653 1.00000
H18 H 0.70029 0.97290 0.57653 1.00000
H19 H 0.02710 0.29971 0.07653 1.00000
H20 H 0.29971 0.02710 0.07653 1.00000
H21 H 0.98782 0.52231 0.51369 1.00000
H22 H 0.52231 0.98782 0.51369 1.00000
H23 H 0.01218 0.47769 0.01369 1.00000
H24 H 0.47769 0.01218 0.01369 1.00000
N1 N 0.03138 0.03138 0.66845 1.00000
N2 N 0.96862 0.96862 0.16845 1.00000
N3 N 0.68309 0.68309 0.84956 1.00000
N4 N 0.31691 0.31691 0.34956 1.00000
O1 O 0.89662 0.89662 0.62884 1.00000
O2 O 0.10338 0.10338 0.12884 1.00000
O3 O 0.81434 0.81434 0.89573 1.00000
O4 O 0.18566 0.18566 0.39573 1.00000
O5 O 0.02066 0.18696 0.68939 1.00000
O6 O 0.18696 0.02066 0.68939 1.00000
O7 O 0.97934 0.81304 0.18939 1.00000
O8 O 0.81304 0.97934 0.18939 1.00000
O9 O 0.69692 0.53064 0.82483 1.00000
O10 O 0.53064 0.69692 0.82483 1.00000
O11 O 0.30308 0.46936 0.32483 1.00000
O12 O 0.46936 0.30308 0.32483 1.00000
O13 O 0.42514 0.42514 0.60770 1.00000
O14 O 0.57486 0.57486 0.10770 1.00000
O15 O 0.29417 0.29417 0.89491 1.00000
O16 O 0.70583 0.70583 0.39491 1.00000
O17 O 0.18534 0.54644 0.74714 1.00000
O18 O 0.54644 0.18534 0.74714 1.00000
O19 O 0.81466 0.45356 0.24714 1.00000
O20 O 0.45356 0.81466 0.24714 1.00000
O21 O 0.10024 0.67405 0.93741 1.00000
O22 O 0.67405 0.10024 0.93741 1.00000
O23 O 0.89976 0.32595 0.43741 1.00000
O24 O 0.32595 0.89976 0.43741 1.00000
O25 O 0.05815 0.63933 0.55748 1.00000
O26 O 0.63933 0.05815 0.55748 1.00000
O27 O 0.94185 0.36067 0.05748 1.00000
O28 O 0.36067 0.94185 0.05748 1.00000
