ReIr2(NCl)10

Alexandria ALEX

Alex-ID: agm005249010 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

ReIr2(NCl)10

Alex-ID

agm005249010

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

596.72

Å³

晶胞参数 a

8.2548

晶胞参数 b

8.2548

晶胞参数 c

9.7847

α 角

77.18

β 角

77.18

γ 角

68.27

组成

元素组成（原子分数）

组成信息

化学式

ReIr2(NCl)10

1.00 · 4.3%

2.00 · 8.7%

10.00 · 43.5%

能量与稳定性

凸包上方能量

1.2893

eV/atom

形成能

0.7014

eV/atom

校正后总能量

-106.1007

原始总能量

-106.1007

电子结构

间接带隙

0.0278

直接带隙

0.1621

费米能级态密度

5.2731

总磁矩

3.0644

μB

其他信息

原型 ID

AB2C10D10_10_spg12

分解产物

ReIr8 N2Cl IrCl3 ReCl3

计算时间

2023-05-09 20:55:13.515187

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: agm005249010).

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 agm005249010
data_agm005249010
_cell_length_a     8.25485
_cell_length_b     8.25485
_cell_length_c     9.78472
_cell_angle_alpha  77.17748
_cell_angle_beta   77.17748
_cell_angle_gamma  68.27497
_cell_volume       596.71581
_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
  Ir1 Ir 0.35790 0.35790 0.24917 1.00000
  Ir2 Ir 0.64210 0.64210 0.75083 1.00000
  N1 N 0.49577 0.49577 0.23409 1.00000
  N2 N 0.50423 0.50423 0.76591 1.00000
  N3 N 0.48718 0.20885 0.45388 1.00000
  N4 N 0.20885 0.48718 0.45388 1.00000
  N5 N 0.51282 0.79115 0.54612 1.00000
  N6 N 0.79115 0.51282 0.54612 1.00000
  N7 N 0.50317 0.18565 0.15538 1.00000
  N8 N 0.18565 0.50317 0.15538 1.00000
  N9 N 0.49683 0.81435 0.84462 1.00000
  N10 N 0.81435 0.49683 0.84462 1.00000
  Cl1 Cl 0.83186 0.83186 0.00520 1.00000
  Cl2 Cl 0.16814 0.16814 0.99480 1.00000
  Cl3 Cl 0.95873 0.95873 0.24227 1.00000
  Cl4 Cl 0.04127 0.04127 0.75773 1.00000
  Cl5 Cl 0.25188 0.74812 0.00000 1.00000
  Cl6 Cl 0.74812 0.25188 0.00000 1.00000
  Cl7 Cl 0.17294 0.17294 0.34413 1.00000
  Cl8 Cl 0.82706 0.82706 0.65587 1.00000
  Cl9 Cl 0.65755 0.65755 0.46040 1.00000
  Cl10 Cl 0.34245 0.34245 0.53960 1.00000

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