Zr3In2Cl9

Alexandria ALEX

Alex-ID: agm005608618 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Zr3In2Cl9

Alex-ID

agm005608618

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

827.89

Å³

晶胞参数 a

9.9242

晶胞参数 b

10.1831

晶胞参数 c

10.1831

α 角

117.89

β 角

102.34

γ 角

102.34

组成

元素组成（原子分数）

组成信息

化学式

Zr3In2Cl9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0847

eV/atom

形成能

-1.7910

eV/atom

校正后总能量

-135.0834

原始总能量

-135.0834

电子结构

间接带隙

0.0531

直接带隙

0.0668

费米能级态密度

10.8415

总磁矩

4.0031

μB

其他信息

原型 ID

A2B3C9_29_spg12

分解产物

ZrCl3 In

计算时间

2023-06-14 01:37:22.884502

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: agm005608618).

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 agm005608618
data_agm005608618
_cell_length_a     9.92416
_cell_length_b     10.18309
_cell_length_c     10.18310
_cell_angle_alpha  117.88715
_cell_angle_beta   102.33762
_cell_angle_gamma  102.33761
_cell_volume       827.89422
_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
  Zr1 Zr 0.36171 0.13495 0.13495 1.00000
  Zr2 Zr 0.63829 0.86505 0.86505 1.00000
  Zr3 Zr 0.65264 0.04724 0.23615 1.00000
  Zr4 Zr 0.34736 0.76385 0.95276 1.00000
  Zr5 Zr 0.34736 0.95276 0.76385 1.00000
  Zr6 Zr 0.65264 0.23615 0.04724 1.00000
  In1 In 0.16875 0.55083 0.22903 1.00000
  In2 In 0.83125 0.77097 0.44917 1.00000
  In3 In 0.83125 0.44917 0.77097 1.00000
  In4 In 0.16875 0.22903 0.55083 1.00000
  Cl1 Cl 0.50000 0.20809 0.79191 1.00000
  Cl2 Cl 0.16562 0.49402 0.89329 1.00000
  Cl3 Cl 0.16562 0.89329 0.49402 1.00000
  Cl4 Cl 0.83438 0.50598 0.10671 1.00000
  Cl5 Cl 0.79028 0.71490 0.71490 1.00000
  Cl6 Cl 0.20972 0.28510 0.28510 1.00000
  Cl7 Cl 0.51893 0.40826 0.19963 1.00000
  Cl8 Cl 0.48107 0.80037 0.59174 1.00000
  Cl9 Cl 0.48107 0.59174 0.80037 1.00000
  Cl10 Cl 0.51893 0.19963 0.40826 1.00000
  Cl11 Cl 0.16572 0.68463 0.68463 1.00000
  Cl12 Cl 0.81822 0.90720 0.11440 1.00000
  Cl13 Cl 0.81822 0.11440 0.90720 1.00000
  Cl14 Cl 0.18178 0.09280 0.88560 1.00000
  Cl15 Cl 0.18178 0.88560 0.09280 1.00000
  Cl16 Cl 0.50000 0.79191 0.20809 1.00000
  Cl17 Cl 0.83428 0.31537 0.31537 1.00000
  Cl18 Cl 0.83438 0.10671 0.50598 1.00000

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