PuH12(NO7)2
Alexandria ALEXAlex-ID: agm006397299 · 空间群: Cmc2_1 (#36)
基础信息
化学式
PuH12(NO7)2
Alex-ID
agm006397299
元素数
4
位点数
58
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
656.86
ų
晶胞参数 a
7.7905
Å
晶胞参数 b
7.7905
Å
晶胞参数 c
11.7853
Å
α 角
90.00
°
β 角
90.00
°
γ 角
113.32
°
组成
元素组成（原子分数）
组成信息
化学式
PuH12(NO7)2
Pu
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
-1.4997
eV/atom
校正后总能量
-364.0398
eV
原始总能量
-344.3757
eV
电子结构
间接带隙
0.2521
eV
直接带隙
0.2522
eV
费米能级态密度
14.1662
总磁矩
4.0000
μB
其他信息
原型 ID
AB2C12D14_10_spg36
分解产物
PuH12(NO7)2
计算时间
2025-01-31 14:48:17
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: agm006397299).
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 agm006397299
data_agm006397299
_cell_length_a 7.79047
_cell_length_b 7.79047
_cell_length_c 11.78532
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 113.31626
_cell_volume 656.85512
_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
Pu1 Pu 0.86265 0.86265 0.75103 1.00000
Pu2 Pu 0.13735 0.13735 0.25103 1.00000
H1 H 0.63329 0.08131 0.67726 1.00000
H2 H 0.08131 0.63329 0.67726 1.00000
H3 H 0.36671 0.91869 0.17726 1.00000
H4 H 0.91869 0.36671 0.17726 1.00000
H5 H 0.66048 0.10836 0.81657 1.00000
H6 H 0.10836 0.66048 0.81657 1.00000
H7 H 0.33952 0.89164 0.31657 1.00000
H8 H 0.89164 0.33952 0.31657 1.00000
H9 H 0.51016 0.22872 0.92371 1.00000
H10 H 0.22872 0.51016 0.92371 1.00000
H11 H 0.48984 0.77128 0.42371 1.00000
H12 H 0.77128 0.48984 0.42371 1.00000
H13 H 0.28325 0.71169 0.97923 1.00000
H14 H 0.71169 0.28325 0.97923 1.00000
H15 H 0.71675 0.28831 0.47923 1.00000
H16 H 0.28831 0.71675 0.47923 1.00000
H17 H 0.46601 0.19375 0.57770 1.00000
H18 H 0.19375 0.46601 0.57770 1.00000
H19 H 0.53399 0.80625 0.07770 1.00000
H20 H 0.80625 0.53399 0.07770 1.00000
H21 H 0.47853 0.01383 0.51472 1.00000
H22 H 0.01383 0.47853 0.51472 1.00000
H23 H 0.52147 0.98617 0.01472 1.00000
H24 H 0.98617 0.52147 0.01472 1.00000
N1 N 0.53114 0.53114 0.66547 1.00000
N2 N 0.46886 0.46886 0.16547 1.00000
N3 N 0.18703 0.18703 0.85082 1.00000
N4 N 0.81297 0.81297 0.35082 1.00000
O1 O 0.39449 0.39449 0.62702 1.00000
O2 O 0.60551 0.60551 0.12702 1.00000
O3 O 0.31945 0.31945 0.89696 1.00000
O4 O 0.68055 0.68055 0.39696 1.00000
O5 O 0.52069 0.68726 0.68580 1.00000
O6 O 0.68726 0.52069 0.68580 1.00000
O7 O 0.47931 0.31274 0.18580 1.00000
O8 O 0.31274 0.47931 0.18580 1.00000
O9 O 0.20084 0.03424 0.82620 1.00000
O10 O 0.03424 0.20084 0.82620 1.00000
O11 O 0.79916 0.96576 0.32620 1.00000
O12 O 0.96576 0.79916 0.32620 1.00000
O13 O 0.92804 0.92804 0.60835 1.00000
O14 O 0.07196 0.07196 0.10835 1.00000
O15 O 0.79613 0.79613 0.89351 1.00000
O16 O 0.20387 0.20387 0.39351 1.00000
O17 O 0.68724 0.04743 0.74724 1.00000
O18 O 0.04743 0.68724 0.74724 1.00000
O19 O 0.31276 0.95257 0.24724 1.00000
O20 O 0.95257 0.31276 0.24724 1.00000
O21 O 0.60896 0.18176 0.93694 1.00000
O22 O 0.18176 0.60896 0.93694 1.00000
O23 O 0.39104 0.81824 0.43694 1.00000
O24 O 0.81824 0.39104 0.43694 1.00000
O25 O 0.55012 0.13126 0.55868 1.00000
O26 O 0.13126 0.55012 0.55868 1.00000
O27 O 0.44988 0.86874 0.05868 1.00000
O28 O 0.86874 0.44988 0.05868 1.00000
