SrY3Ir

Alexandria ALEX

Alex-ID: agm003148802 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

SrY3Ir

Alex-ID

agm003148802

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

643.97

Å³

晶胞参数 a

27.3924

晶胞参数 b

6.9843

晶胞参数 c

10.7702

α 角

90.00

β 角

161.79

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

SrY3Ir

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.2252

eV/atom

形成能

-0.2277

eV/atom

校正后总能量

-124.3136

原始总能量

-124.3136

电子结构

间接带隙

0.0000

直接带隙

0.0125

费米能级态密度

23.9077

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1198_spg14

分解产物

Y3Ir Sr

计算时间

2016-04-06 16:39:51

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: agm003148802).

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 agm003148802
data_agm003148802
_cell_length_a     27.39242
_cell_length_b     6.98425
_cell_length_c     10.77021
_cell_angle_alpha  90.00000
_cell_angle_beta   161.78835
_cell_angle_gamma  90.00000
_cell_volume       643.96660
_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 0.37236 0.87908 0.10550 1.00000
  Y2 Y 0.62764 0.12092 0.89450 1.00000
  Y3 Y 0.12764 0.37908 0.39450 1.00000
  Y4 Y 0.87236 0.62092 0.60550 1.00000
  Y5 Y 0.31235 0.47825 0.12889 1.00000
  Y6 Y 0.68765 0.52175 0.87111 1.00000
  Y7 Y 0.18765 0.97825 0.37111 1.00000
  Y8 Y 0.81235 0.02175 0.62889 1.00000
  Y9 Y 0.38636 0.89751 0.53090 1.00000
  Y10 Y 0.61364 0.10249 0.46910 1.00000
  Y11 Y 0.11364 0.39751 0.96910 1.00000
  Y12 Y 0.88636 0.60249 0.03090 1.00000
  Sr1 Sr 0.05626 0.08816 0.49200 1.00000
  Sr2 Sr 0.94374 0.91184 0.50800 1.00000
  Sr3 Sr 0.44374 0.58816 0.00800 1.00000
  Sr4 Sr 0.55626 0.41184 0.99200 1.00000
  Ir1 Ir 0.55932 0.72633 0.76483 1.00000
  Ir2 Ir 0.44068 0.27367 0.23517 1.00000
  Ir3 Ir 0.94068 0.22633 0.73517 1.00000
  Ir4 Ir 0.05932 0.77367 0.26483 1.00000

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