U2Ni3H48(NO5)12

Alexandria ALEX

Alex-ID: agm006280109 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

U2Ni3H48(NO5)12

Alex-ID

agm006280109

元素数

位点数

125

空间群

R-3 (#148)

晶系

trigonal

体积

1,250.43

Å³

晶胞参数 a

12.9929

晶胞参数 b

12.9929

晶胞参数 c

12.9929

α 角

51.76

β 角

51.76

γ 角

51.76

组成

元素组成（原子分数）

组成信息

化学式

U2Ni3H48(NO5)12

2.00 · 1.6%

3.00 · 2.4%

48.00 · 38.4%

12.00 · 9.6%

60.00 · 48.0%

能量与稳定性

凸包上方能量

0.0776

eV/atom

形成能

-1.2723

eV/atom

校正后总能量

-747.3934

原始总能量

-698.7641

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

26.6470

总磁矩

-0.9076

μB

其他信息

原型 ID

A2B3C12D48E60_0_spg148

分解产物

NiH8(NO5)2 H3NO4 UH12(NO7)2 NiH4(NO4)2 N2O

计算时间

2025-01-04 16:50:26.181259

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: agm006280109).

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 agm006280109
data_agm006280109
_cell_length_a     12.99294
_cell_length_b     12.99294
_cell_length_c     12.99294
_cell_angle_alpha  51.76316
_cell_angle_beta   51.76316
_cell_angle_gamma  51.76316
_cell_volume       1250.42949
_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
  U1 U 0.25048 0.25048 0.25048 1.00000
  U2 U 0.74952 0.74952 0.74952 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.43087 0.43087 0.43087 1.00000
  Ni3 Ni 0.56913 0.56913 0.56913 1.00000
  H1 H 0.86357 0.18381 0.13553 1.00000
  H2 H 0.13553 0.86357 0.18381 1.00000
  H3 H 0.18381 0.13553 0.86357 1.00000
  H4 H 0.13643 0.81619 0.86447 1.00000
  H5 H 0.86447 0.13643 0.81619 1.00000
  H6 H 0.81619 0.86447 0.13643 1.00000
  H7 H 0.78560 0.25073 0.03869 1.00000
  H8 H 0.03869 0.78560 0.25073 1.00000
  H9 H 0.25073 0.03869 0.78560 1.00000
  H10 H 0.21440 0.74927 0.96131 1.00000
  H11 H 0.96131 0.21440 0.74927 1.00000
  H12 H 0.74927 0.96131 0.21440 1.00000
  H13 H 0.47905 0.15368 0.55359 1.00000
  H14 H 0.55359 0.47905 0.15368 1.00000
  H15 H 0.15368 0.55359 0.47905 1.00000
  H16 H 0.52095 0.84632 0.44641 1.00000
  H17 H 0.44641 0.52095 0.84632 1.00000
  H18 H 0.84632 0.44641 0.52095 1.00000
  H19 H 0.33702 0.24178 0.52650 1.00000
  H20 H 0.52650 0.33702 0.24178 1.00000
  H21 H 0.24178 0.52650 0.33702 1.00000
  H22 H 0.66298 0.75822 0.47350 1.00000
  H23 H 0.47350 0.66298 0.75822 1.00000
  H24 H 0.75822 0.47350 0.66298 1.00000
  H25 H 0.63549 0.29928 0.52551 1.00000
  H26 H 0.52551 0.63549 0.29928 1.00000
  H27 H 0.29928 0.52551 0.63549 1.00000
  H28 H 0.36451 0.70072 0.47449 1.00000
  H29 H 0.47449 0.36451 0.70072 1.00000
  H30 H 0.70072 0.47449 0.36451 1.00000
  H31 H 0.71041 0.26247 0.38970 1.00000
  H32 H 0.38970 0.71041 0.26247 1.00000
  H33 H 0.26247 0.38970 0.71041 1.00000
  H34 H 0.28959 0.73753 0.61030 1.00000
  H35 H 0.61030 0.28959 0.73753 1.00000
  H36 H 0.73753 0.61030 0.28959 1.00000
  H37 H 0.88916 0.06138 0.35589 1.00000
  H38 H 0.35589 0.88916 0.06138 1.00000
  H39 H 0.06138 0.35589 0.88916 1.00000
  H40 H 0.11084 0.93862 0.64411 1.00000
  H41 H 0.64411 0.11084 0.93862 1.00000
  H42 H 0.93862 0.64411 0.11084 1.00000
  H43 H 0.92557 0.19548 0.26897 1.00000
  H44 H 0.26897 0.92557 0.19548 1.00000
  H45 H 0.19548 0.26897 0.92557 1.00000
  H46 H 0.07443 0.80452 0.73103 1.00000
  H47 H 0.73103 0.07443 0.80452 1.00000
  H48 H 0.80452 0.73103 0.07443 1.00000
  N1 N 0.06302 0.50560 0.33403 1.00000
  N2 N 0.33403 0.06302 0.50560 1.00000
  N3 N 0.50560 0.33403 0.06302 1.00000
  N4 N 0.93698 0.49440 0.66597 1.00000
  N5 N 0.66597 0.93698 0.49440 1.00000
  N6 N 0.49440 0.66597 0.93698 1.00000
  N7 N 0.00099 0.16201 0.44496 1.00000
  N8 N 0.44496 0.00099 0.16201 1.00000
  N9 N 0.16201 0.44496 0.00099 1.00000
  N10 N 0.99901 0.83799 0.55504 1.00000
  N11 N 0.55504 0.99901 0.83799 1.00000
  N12 N 0.83799 0.55504 0.99901 1.00000
  O1 O 0.19747 0.47149 0.26287 1.00000
  O2 O 0.26287 0.19747 0.47149 1.00000
  O3 O 0.47149 0.26287 0.19747 1.00000
  O4 O 0.80253 0.52851 0.73713 1.00000
  O5 O 0.73713 0.80253 0.52851 1.00000
  O6 O 0.52851 0.73713 0.80253 1.00000
  O7 O 0.98462 0.61495 0.35900 1.00000
  O8 O 0.35900 0.98462 0.61495 1.00000
  O9 O 0.61495 0.35900 0.98462 1.00000
  O10 O 0.01538 0.38505 0.64100 1.00000
  O11 O 0.64100 0.01538 0.38505 1.00000
  O12 O 0.38505 0.64100 0.01538 1.00000
  O13 O 0.01513 0.41688 0.37869 1.00000
  O14 O 0.37869 0.01513 0.41688 1.00000
  O15 O 0.41688 0.37869 0.01513 1.00000
  O16 O 0.98487 0.58312 0.62131 1.00000
  O17 O 0.62131 0.98487 0.58312 1.00000
  O18 O 0.58312 0.62131 0.98487 1.00000
  O19 O 0.02589 0.23850 0.31169 1.00000
  O20 O 0.31169 0.02589 0.23850 1.00000
  O21 O 0.23850 0.31169 0.02589 1.00000
  O22 O 0.97411 0.76150 0.68831 1.00000
  O23 O 0.68831 0.97411 0.76150 1.00000
  O24 O 0.76150 0.68831 0.97411 1.00000
  O25 O 0.89405 0.13359 0.52955 1.00000
  O26 O 0.52955 0.89405 0.13359 1.00000
  O27 O 0.13359 0.52955 0.89405 1.00000
  O28 O 0.10595 0.86641 0.47045 1.00000
  O29 O 0.47045 0.10595 0.86641 1.00000
  O30 O 0.86641 0.47045 0.10595 1.00000
  O31 O 0.09707 0.11769 0.48345 1.00000
  O32 O 0.48345 0.09707 0.11769 1.00000
  O33 O 0.11769 0.48345 0.09707 1.00000
  O34 O 0.90293 0.88231 0.51655 1.00000
  O35 O 0.51655 0.90293 0.88231 1.00000
  O36 O 0.88231 0.51655 0.90293 1.00000
  O37 O 0.87856 0.19613 0.04469 1.00000
  O38 O 0.04469 0.87856 0.19613 1.00000
  O39 O 0.19613 0.04469 0.87856 1.00000
  O40 O 0.12144 0.80387 0.95531 1.00000
  O41 O 0.95531 0.12144 0.80387 1.00000
  O42 O 0.80387 0.95531 0.12144 1.00000
  O43 O 0.39717 0.24557 0.54502 1.00000
  O44 O 0.54502 0.39717 0.24557 1.00000
  O45 O 0.24557 0.54502 0.39717 1.00000
  O46 O 0.60283 0.75443 0.45498 1.00000
  O47 O 0.45498 0.60283 0.75443 1.00000
  O48 O 0.75443 0.45498 0.60283 1.00000
  O49 O 0.33317 0.43597 0.63117 1.00000
  O50 O 0.63117 0.33317 0.43597 1.00000
  O51 O 0.43597 0.63117 0.33317 1.00000
  O52 O 0.66683 0.56403 0.36883 1.00000
  O53 O 0.36883 0.66683 0.56403 1.00000
  O54 O 0.56403 0.36883 0.66683 1.00000
  O55 O 0.85982 0.16249 0.29336 1.00000
  O56 O 0.29336 0.85982 0.16249 1.00000
  O57 O 0.16249 0.29336 0.85982 1.00000
  O58 O 0.14018 0.83751 0.70664 1.00000
  O59 O 0.70664 0.14018 0.83751 1.00000
  O60 O 0.83751 0.70664 0.14018 1.00000

获取直接链接