InH3Ir

Alexandria ALEX

Alex-ID: agm008024177 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

InH3Ir

Alex-ID

agm008024177

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

244.18

Å³

晶胞参数 a

4.5060

晶胞参数 b

7.1077

晶胞参数 c

9.0641

α 角

111.98

β 角

104.14

γ 角

103.08

组成

元素组成（原子分数）

组成信息

化学式

InH3Ir

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0465

eV/atom

形成能

-0.1083

eV/atom

校正后总能量

-87.5659

原始总能量

-87.5659

电子结构

间接带隙

0.0366

直接带隙

0.2344

费米能级态密度

2.0784

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_10850_spg2

分解产物

InH3Ir

计算时间

2025-03-13 19:34:20

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: agm008024177).

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 agm008024177
data_agm008024177
_cell_length_a     4.50598
_cell_length_b     7.10767
_cell_length_c     9.06415
_cell_angle_alpha  111.98361
_cell_angle_beta   104.14261
_cell_angle_gamma  103.08322
_cell_volume       244.18110
_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
  In1 In 0.78637 0.70566 0.41135 1.00000
  In2 In 0.21364 0.29433 0.58864 1.00000
  In3 In 0.78139 0.14123 0.95884 1.00000
  In4 In 0.21860 0.85879 0.04115 1.00000
  H1 H 0.32185 0.55634 0.90561 1.00000
  H2 H 0.11077 0.91097 0.29206 1.00000
  H3 H 0.67817 0.44367 0.09441 1.00000
  H4 H 0.88924 0.08903 0.70795 1.00000
  H5 H 0.75099 0.71117 0.69421 1.00000
  H6 H 0.75013 0.28002 0.31024 1.00000
  H7 H 0.24899 0.28884 0.30579 1.00000
  H8 H 0.24986 0.71997 0.68977 1.00000
  H9 H 0.76216 0.54584 0.88754 1.00000
  H10 H 0.61645 0.92886 0.30147 1.00000
  H11 H 0.23782 0.45415 0.11245 1.00000
  H12 H 0.38355 0.07111 0.69851 1.00000
  Ir1 Ir 0.10090 0.94045 0.74520 1.00000
  Ir2 Ir 0.44402 0.31109 0.16135 1.00000
  Ir3 Ir 0.89910 0.05955 0.25480 1.00000
  Ir4 Ir 0.55599 0.68891 0.83866 1.00000

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