ReNi2H30(NCl)10

Alexandria ALEX

Alex-ID: agm006285385 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

ReNi2H30(NCl)10

Alex-ID

agm006285385

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

616.23

Å³

晶胞参数 a

7.0509

晶胞参数 b

7.0509

晶胞参数 c

13.4984

α 角

81.76

β 角

98.24

γ 角

111.18

组成

元素组成（原子分数）

组成信息

化学式

ReNi2H30(NCl)10

1.00 · 1.9%

2.00 · 3.8%

30.00 · 56.6%

10.00 · 18.9%

能量与稳定性

凸包上方能量

0.0631

eV/atom

形成能

-0.7683

eV/atom

校正后总能量

-253.9916

原始总能量

-253.9916

电子结构

间接带隙

0.4190

直接带隙

0.4320

费米能级态密度

0.8255

总磁矩

5.0056

μB

其他信息

原型 ID

AB2C10D10E30_0_spg12

分解产物

Re3Ni ReNi4 Ni(NCl)2 H4NCl

计算时间

2025-02-05 11:18:14

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: agm006285385).

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 agm006285385
data_agm006285385
_cell_length_a     7.05093
_cell_length_b     7.05093
_cell_length_c     13.49841
_cell_angle_alpha  81.75931
_cell_angle_beta   98.24069
_cell_angle_gamma  111.18094
_cell_volume       616.23111
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.33111 0.66889 0.69505 1.00000
  Ni2 Ni 0.66889 0.33111 0.30495 1.00000
  H1 H 0.25107 0.32771 0.62140 1.00000
  H2 H 0.67229 0.74893 0.62140 1.00000
  H3 H 0.74893 0.67229 0.37860 1.00000
  H4 H 0.32771 0.25107 0.37860 1.00000
  H5 H 0.22389 0.50745 0.53201 1.00000
  H6 H 0.49255 0.77611 0.53201 1.00000
  H7 H 0.77611 0.49255 0.46799 1.00000
  H8 H 0.50745 0.22389 0.46799 1.00000
  H9 H 0.04371 0.39164 0.60819 1.00000
  H10 H 0.60836 0.95629 0.60819 1.00000
  H11 H 0.95629 0.60836 0.39181 1.00000
  H12 H 0.39164 0.04371 0.39181 1.00000
  H13 H 0.14345 0.47574 0.84863 1.00000
  H14 H 0.52426 0.85655 0.84863 1.00000
  H15 H 0.85655 0.52426 0.15137 1.00000
  H16 H 0.47574 0.14345 0.15137 1.00000
  H17 H 0.97956 0.45116 0.74492 1.00000
  H18 H 0.54884 0.02044 0.74492 1.00000
  H19 H 0.02044 0.54884 0.25508 1.00000
  H20 H 0.45116 0.97956 0.25508 1.00000
  H21 H 0.06429 0.66720 0.79796 1.00000
  H22 H 0.33280 0.93571 0.79796 1.00000
  H23 H 0.93571 0.33280 0.20204 1.00000
  H24 H 0.66720 0.06429 0.20204 1.00000
  H25 H 0.56941 0.43059 0.73671 1.00000
  H26 H 0.43059 0.56941 0.26329 1.00000
  H27 H 0.42134 0.37457 0.82985 1.00000
  H28 H 0.62543 0.57866 0.82985 1.00000
  H29 H 0.57866 0.62543 0.17015 1.00000
  H30 H 0.37457 0.42134 0.17015 1.00000
  N1 N 0.20034 0.44930 0.60572 1.00000
  N2 N 0.55070 0.79966 0.60572 1.00000
  N3 N 0.79966 0.55070 0.39428 1.00000
  N4 N 0.44930 0.20034 0.39428 1.00000
  N5 N 0.10705 0.55099 0.78163 1.00000
  N6 N 0.44901 0.89295 0.78163 1.00000
  N7 N 0.89295 0.44901 0.21837 1.00000
  N8 N 0.55099 0.10705 0.21837 1.00000
  N9 N 0.50762 0.49238 0.78310 1.00000
  N10 N 0.49238 0.50762 0.21690 1.00000
  Cl1 Cl 0.98529 0.01471 0.17469 1.00000
  Cl2 Cl 0.01471 0.98529 0.82531 1.00000
  Cl3 Cl 0.70345 0.70345 0.00000 1.00000
  Cl4 Cl 0.29655 0.29655 0.00000 1.00000
  Cl5 Cl 0.79430 0.20570 0.95696 1.00000
  Cl6 Cl 0.20570 0.79430 0.04304 1.00000
  Cl7 Cl 0.13259 0.86741 0.59536 1.00000
  Cl8 Cl 0.86741 0.13259 0.40464 1.00000
  Cl9 Cl 0.69291 0.30709 0.62571 1.00000
  Cl10 Cl 0.30709 0.69291 0.37429 1.00000

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