Er3InIr

Alexandria ALEX

Alex-ID: agm005802035 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Er3InIr

Alex-ID

agm005802035

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

254.59

Å³

晶胞参数 a

5.4958

晶胞参数 b

6.1795

晶胞参数 c

9.5241

α 角

65.37

β 角

64.86

γ 角

65.34

组成

元素组成（原子分数）

组成信息

化学式

Er3InIr

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.0558

eV/atom

形成能

-0.5985

eV/atom

校正后总能量

-56.6237

原始总能量

-56.6237

电子结构

间接带隙

0.0000

直接带隙

0.0682

费米能级态密度

6.4131

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_5566_spg2

分解产物

Er4InIr Er5Ir3 Er11In9Ir4

计算时间

2023-07-04 09:04:48.510570

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: agm005802035).

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 agm005802035
data_agm005802035
_cell_length_a     5.49584
_cell_length_b     6.17955
_cell_length_c     9.52411
_cell_angle_alpha  65.36988
_cell_angle_beta   64.86289
_cell_angle_gamma  65.33842
_cell_volume       254.58714
_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 0.94648 0.94457 0.26394 1.00000
  Er2 Er 0.05352 0.05543 0.73606 1.00000
  Er3 Er 0.69784 0.69974 0.10390 1.00000
  Er4 Er 0.30216 0.30026 0.89610 1.00000
  Er5 Er 0.73388 0.67756 0.72142 1.00000
  Er6 Er 0.26612 0.32244 0.27858 1.00000
  In1 In 0.36215 0.75325 0.48365 1.00000
  In2 In 0.63785 0.24675 0.51635 1.00000
  Ir1 Ir 0.25485 0.74438 0.00099 1.00000
  Ir2 Ir 0.74515 0.25562 0.99901 1.00000

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