Ca3YBi3

Alexandria ALEX

Alex-ID: agm047993201 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

Ca3YBi3

Alex-ID

agm047993201

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

893.14

Å³

晶胞参数 a

9.6303

晶胞参数 b

9.6303

晶胞参数 c

9.6303

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ca3YBi3

12.00 · 42.9%

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8919

eV/atom

校正后总能量

-121.4225

原始总能量

-121.4225

电子结构

间接带隙

0.4804

直接带隙

0.5275

费米能级态密度

-0.5422

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_4_spg198

分解产物

Ca3YBi3

计算时间

2025-01-04 00:53:25

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: agm047993201).

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 agm047993201
data_agm047993201
_cell_length_a     9.63030
_cell_length_b     9.63030
_cell_length_c     9.63030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       893.13872
_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
  Ca1 Ca 0.32245 0.82245 0.67755 1.00000
  Ca2 Ca 0.43171 0.43171 0.43171 1.00000
  Ca3 Ca 0.32554 0.17446 0.82554 1.00000
  Ca4 Ca 0.67755 0.32245 0.82245 1.00000
  Ca5 Ca 0.67446 0.67446 0.67446 1.00000
  Ca6 Ca 0.82554 0.32554 0.17446 1.00000
  Ca7 Ca 0.56829 0.93171 0.06829 1.00000
  Ca8 Ca 0.82245 0.67755 0.32245 1.00000
  Ca9 Ca 0.17446 0.82554 0.32554 1.00000
  Ca10 Ca 0.17755 0.17755 0.17755 1.00000
  Ca11 Ca 0.06829 0.56829 0.93171 1.00000
  Ca12 Ca 0.93171 0.06829 0.56829 1.00000
  Y1 Y 0.57057 0.07057 0.42943 1.00000
  Y2 Y 0.42943 0.57057 0.07057 1.00000
  Y3 Y 0.92943 0.92943 0.92943 1.00000
  Y4 Y 0.07057 0.42943 0.57057 1.00000
  Bi1 Bi 0.25482 0.13083 0.50053 1.00000
  Bi2 Bi 0.36917 0.49947 0.75482 1.00000
  Bi3 Bi 0.50053 0.25482 0.13083 1.00000
  Bi4 Bi 0.63083 0.99947 0.74518 1.00000
  Bi5 Bi 0.74518 0.63083 0.99947 1.00000
  Bi6 Bi 0.75482 0.36917 0.49947 1.00000
  Bi7 Bi 0.49947 0.75482 0.36917 1.00000
  Bi8 Bi 0.86917 0.00053 0.24518 1.00000
  Bi9 Bi 0.99947 0.74518 0.63083 1.00000
  Bi10 Bi 0.13083 0.50053 0.25482 1.00000
  Bi11 Bi 0.24518 0.86917 0.00053 1.00000
  Bi12 Bi 0.00053 0.24518 0.86917 1.00000

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