ErIn(H4Ir)2

Alexandria ALEX

Alex-ID: agm004875987 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

ErIn(H4Ir)2

Alex-ID

agm004875987

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

109.45

Å³

晶胞参数 a

4.2261

晶胞参数 b

4.8685

晶胞参数 c

6.8870

α 角

59.64

β 角

72.13

γ 角

64.28

组成

元素组成（原子分数）

组成信息

化学式

ErIn(H4Ir)2

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.2380

eV/atom

形成能

-0.2077

eV/atom

校正后总能量

-53.4653

原始总能量

-53.4653

电子结构

间接带隙

0.0000

直接带隙

0.6022

费米能级态密度

1.1114

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_425_spg12

分解产物

In2Ir InH3Ir ErH6Ir Ir

计算时间

2023-01-01 22:27:10.498971

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: agm004875987).

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 agm004875987
data_agm004875987
_cell_length_a     4.22614
_cell_length_b     4.86854
_cell_length_c     6.88700
_cell_angle_alpha  59.63735
_cell_angle_beta   72.13229
_cell_angle_gamma  64.27671
_cell_volume       109.45043
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91386 0.56765 0.60462 1.00000
  H2 H 0.67207 0.54729 0.10856 1.00000
  H3 H 0.08614 0.43235 0.39538 1.00000
  H4 H 0.32793 0.45271 0.89144 1.00000
  H5 H 0.58366 0.03197 0.32287 1.00000
  H6 H 0.41634 0.96803 0.67713 1.00000
  H7 H 0.06150 0.03197 0.32287 1.00000
  H8 H 0.93850 0.96803 0.67713 1.00000
  Ir1 Ir 0.24970 0.32208 0.17853 1.00000
  Ir2 Ir 0.75030 0.67792 0.82147 1.00000

获取直接链接