Al2NiH28(S2O15)2

Alexandria ALEX

Alex-ID: agm006301262 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Al2NiH28(S2O15)2

Alex-ID

agm006301262

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

603.48

Å³

晶胞参数 a

6.2127

晶胞参数 b

6.4059

晶胞参数 c

15.4459

α 角

94.41

β 角

89.61

γ 角

100.05

组成

元素组成（原子分数）

组成信息

化学式

Al2NiH28(S2O15)2

2.00 · 3.1%

1.00 · 1.5%

28.00 · 43.1%

4.00 · 6.2%

30.00 · 46.2%

能量与稳定性

凸包上方能量

0.0099

eV/atom

形成能

-1.7012

eV/atom

校正后总能量

-379.8239

原始总能量

-353.9373

电子结构

间接带隙

5.1957

直接带隙

5.2116

费米能级态密度

0.0000

总磁矩

1.6755

μB

其他信息

原型 ID

AB2C4D28E30_0_spg2

分解产物

Al2H32S3O28 Al2H16S3O20 NiH2SO5

计算时间

2024-11-01 22:09:14.480738

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: agm006301262).

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 agm006301262
data_agm006301262
_cell_length_a     6.21265
_cell_length_b     6.40588
_cell_length_c     15.44589
_cell_angle_alpha  94.40692
_cell_angle_beta   89.61437
_cell_angle_gamma  100.04817
_cell_volume       603.47544
_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
  Al1 Al 0.59463 0.33362 0.67437 1.00000
  Al2 Al 0.40537 0.66638 0.32563 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.79789 0.34388 0.00055 1.00000
  H2 H 0.20211 0.65612 0.99945 1.00000
  H3 H 0.82175 0.24823 0.90328 1.00000
  H4 H 0.17825 0.75177 0.09672 1.00000
  H5 H 0.32876 0.26215 0.93818 1.00000
  H6 H 0.67124 0.73785 0.06182 1.00000
  H7 H 0.37503 0.02671 0.91207 1.00000
  H8 H 0.62497 0.97329 0.08793 1.00000
  H9 H 0.24349 0.16491 0.13932 1.00000
  H10 H 0.75651 0.83509 0.86068 1.00000
  H11 H 0.01111 0.23490 0.15759 1.00000
  H12 H 0.98889 0.76510 0.84241 1.00000
  H13 H 0.95013 0.37417 0.75877 1.00000
  H14 H 0.04987 0.62583 0.24123 1.00000
  H15 H 0.89054 0.13132 0.71670 1.00000
  H16 H 0.10946 0.86868 0.28330 1.00000
  H17 H 0.46683 0.96799 0.74007 1.00000
  H18 H 0.53317 0.03201 0.25993 1.00000
  H19 H 0.27670 0.01404 0.67870 1.00000
  H20 H 0.72330 0.98596 0.32130 1.00000
  H21 H 0.78825 0.28522 0.52140 1.00000
  H22 H 0.21175 0.71478 0.47860 1.00000
  H23 H 0.72002 0.05996 0.56151 1.00000
  H24 H 0.27998 0.94004 0.43849 1.00000
  H25 H 0.31202 0.30487 0.55032 1.00000
  H26 H 0.68798 0.69513 0.44968 1.00000
  H27 H 0.26222 0.49569 0.61562 1.00000
  H28 H 0.73778 0.50431 0.38438 1.00000
  S1 S 0.36171 0.59197 0.82881 1.00000
  S2 S 0.63829 0.40803 0.17119 1.00000
  S3 S 0.91081 0.75479 0.61213 1.00000
  S4 S 0.08919 0.24521 0.38787 1.00000
  O1 O 0.48216 0.43883 0.77955 1.00000
  O2 O 0.51784 0.56117 0.22045 1.00000
  O3 O 0.14244 0.58057 0.78895 1.00000
  O4 O 0.85756 0.41943 0.21105 1.00000
  O5 O 0.48381 0.81494 0.82640 1.00000
  O6 O 0.51619 0.18506 0.17360 1.00000
  O7 O 0.34589 0.53196 0.91931 1.00000
  O8 O 0.65411 0.46804 0.08069 1.00000
  O9 O 0.76109 0.60518 0.66488 1.00000
  O10 O 0.23891 0.39482 0.33512 1.00000
  O11 O 0.08762 0.64916 0.57462 1.00000
  O12 O 0.91238 0.35084 0.42538 1.00000
  O13 O 0.78037 0.82338 0.54228 1.00000
  O14 O 0.21963 0.17662 0.45772 1.00000
  O15 O 0.00572 0.94283 0.67078 1.00000
  O16 O 0.99428 0.05717 0.32922 1.00000
  O17 O 0.88997 0.26854 0.96062 1.00000
  O18 O 0.11003 0.73146 0.03938 1.00000
  O19 O 0.31321 0.11550 0.95694 1.00000
  O20 O 0.68679 0.88450 0.04306 1.00000
  O21 O 0.08690 0.13429 0.12283 1.00000
  O22 O 0.91310 0.86571 0.87717 1.00000
  O23 O 0.82536 0.25577 0.74235 1.00000
  O24 O 0.17464 0.74423 0.25765 1.00000
  O25 O 0.43803 0.05143 0.69076 1.00000
  O26 O 0.56197 0.94857 0.30924 1.00000
  O27 O 0.70183 0.21355 0.56883 1.00000
  O28 O 0.29817 0.78645 0.43117 1.00000
  O29 O 0.35212 0.38153 0.60876 1.00000
  O30 O 0.64788 0.61847 0.39124 1.00000

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