H10IrC2(ClO)3

Alexandria ALEX

Alex-ID: agm005269374 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

H10IrC2(ClO)3

Alex-ID

agm005269374

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

462.48

Å³

晶胞参数 a

7.3688

晶胞参数 b

7.5626

晶胞参数 c

9.0678

α 角

107.27

β 角

106.16

γ 角

88.71

组成

元素组成（原子分数）

组成信息

化学式

H10IrC2(ClO)3

20.00 · 52.6%

2.00 · 5.3%

4.00 · 10.5%

6.00 · 15.8%

能量与稳定性

凸包上方能量

0.1560

eV/atom

形成能

-0.8412

eV/atom

校正后总能量

-188.6496

原始总能量

-184.4358

电子结构

间接带隙

1.9465

直接带隙

1.9651

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D3E10_2_spg2

分解产物

H4C H3ClO C Ir

计算时间

2023-05-20 04:10:48.676553

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: agm005269374).

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 agm005269374
data_agm005269374
_cell_length_a     7.36876
_cell_length_b     7.56257
_cell_length_c     9.06783
_cell_angle_alpha  107.26800
_cell_angle_beta   106.16172
_cell_angle_gamma  88.70964
_cell_volume       462.47723
_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
  H1 H 0.99521 0.62771 0.27092 1.00000
  H2 H 0.00479 0.37229 0.72908 1.00000
  H3 H 0.33211 0.73469 0.29954 1.00000
  H4 H 0.66789 0.26531 0.70046 1.00000
  H5 H 0.25233 0.61882 0.47644 1.00000
  H6 H 0.74767 0.38118 0.52356 1.00000
  H7 H 0.19478 0.82738 0.50173 1.00000
  H8 H 0.80522 0.17262 0.49827 1.00000
  H9 H 0.92020 0.32536 0.27396 1.00000
  H10 H 0.07980 0.67464 0.72604 1.00000
  H11 H 0.82967 0.26969 0.05880 1.00000
  H12 H 0.17033 0.73031 0.94120 1.00000
  H13 H 0.07623 0.33693 0.15442 1.00000
  H14 H 0.92377 0.66307 0.84558 1.00000
  H15 H 0.43657 0.04846 0.33634 1.00000
  H16 H 0.56343 0.95154 0.66366 1.00000
  H17 H 0.37809 0.98242 0.12097 1.00000
  H18 H 0.62191 0.01758 0.87903 1.00000
  H19 H 0.19610 0.97600 0.21776 1.00000
  H20 H 0.80390 0.02400 0.78224 1.00000
  Ir1 Ir 0.63297 0.65097 0.19328 1.00000
  Ir2 Ir 0.36703 0.34903 0.80672 1.00000
  C1 C 0.93231 0.35654 0.16632 1.00000
  C2 C 0.06769 0.64346 0.83368 1.00000
  C3 C 0.34574 0.95597 0.22346 1.00000
  C4 C 0.65426 0.04403 0.77654 1.00000
  Cl1 Cl 0.80356 0.94093 0.27933 1.00000
  Cl2 Cl 0.19644 0.05907 0.72067 1.00000
  Cl3 Cl 0.70679 0.64013 0.45889 1.00000
  Cl4 Cl 0.29321 0.35987 0.54111 1.00000
  Cl5 Cl 0.45560 0.35742 0.08356 1.00000
  Cl6 Cl 0.54440 0.64258 0.91644 1.00000
  O1 O 0.89422 0.54852 0.17567 1.00000
  O2 O 0.10578 0.45148 0.82433 1.00000
  O3 O 0.37581 0.76211 0.21181 1.00000
  O4 O 0.62419 0.23789 0.78819 1.00000
  O5 O 0.20576 0.71112 0.41854 1.00000
  O6 O 0.79424 0.28888 0.58146 1.00000

获取直接链接