Y3IrSe2

Alexandria ALEX

Alex-ID: agm005642838 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y3IrSe2

Alex-ID

agm005642838

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

594.00

Å³

晶胞参数 a

7.1708

晶胞参数 b

7.1708

晶胞参数 c

12.9059

α 角

100.81

β 角

100.81

γ 角

108.97

组成

元素组成（原子分数）

组成信息

化学式

Y3IrSe2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0233

eV/atom

形成能

-1.4479

eV/atom

校正后总能量

-175.6763

原始总能量

-175.6763

电子结构

间接带隙

0.0000

直接带隙

0.0442

费米能级态密度

14.7692

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2914_spg15

分解产物

Y4Ir3 Y6IrSe5 YIr2

计算时间

2023-08-24 20:59:19.440064

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: agm005642838).

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 agm005642838
data_agm005642838
_cell_length_a     7.17077
_cell_length_b     7.17077
_cell_length_c     12.90594
_cell_angle_alpha  100.80764
_cell_angle_beta   100.80764
_cell_angle_gamma  108.96744
_cell_volume       593.99807
_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
  Y1 Y 0.16376 0.68491 0.82523 1.00000
  Y2 Y 0.66146 0.14032 0.82523 1.00000
  Y3 Y 0.08624 0.06509 0.67477 1.00000
  Y4 Y 0.58854 0.60968 0.67477 1.00000
  Y5 Y 0.02008 0.52008 0.50000 1.00000
  Y6 Y 0.47992 0.97992 0.50000 1.00000
  Y7 Y 0.39032 0.41146 0.32523 1.00000
  Y8 Y 0.93491 0.91376 0.32523 1.00000
  Y9 Y 0.85968 0.33854 0.17477 1.00000
  Y10 Y 0.31509 0.83624 0.17477 1.00000
  Y11 Y 0.22992 0.22992 1.00000 1.00000
  Y12 Y 0.77008 0.77008 0.00000 1.00000
  Ir1 Ir 0.91673 0.91673 0.83345 1.00000
  Ir2 Ir 0.33327 0.83327 0.66655 1.00000
  Ir3 Ir 0.16673 0.66673 0.33345 1.00000
  Ir4 Ir 0.08327 0.08327 0.16655 1.00000
  Se1 Se 0.99661 0.49661 0.99321 1.00000
  Se2 Se 0.41950 0.41950 0.83900 1.00000
  Se3 Se 0.83050 0.33050 0.66100 1.00000
  Se4 Se 0.25339 0.25339 0.50679 1.00000
  Se5 Se 0.74661 0.74661 0.49321 1.00000
  Se6 Se 0.66950 0.16950 0.33900 1.00000
  Se7 Se 0.58050 0.58050 0.16100 1.00000
  Se8 Se 0.50339 0.00339 0.00679 1.00000

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