Ca4Pr9Cd11

Alexandria ALEX

Alex-ID: agm005726348 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ca4Pr9Cd11

Alex-ID

agm005726348

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

709.28

Å³

晶胞参数 a

3.5886

晶胞参数 b

14.3654

晶胞参数 c

14.3654

α 角

106.71

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

Ca4Pr9Cd11

4.00 · 16.7%

9.00 · 37.5%

11.00 · 45.8%

能量与稳定性

凸包上方能量

0.0692

eV/atom

形成能

-0.2518

eV/atom

校正后总能量

-67.2662

原始总能量

-67.2662

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

22.5750

总磁矩

0.0000

μB

其他信息

原型 ID

A4B9C11_8_spg65

分解产物

PrCd CaPrCd2 Pr

计算时间

2023-07-12 11:27:56.956195

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: agm005726348).

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 agm005726348
data_agm005726348
_cell_length_a     3.58860
_cell_length_b     14.36544
_cell_length_c     14.36544
_cell_angle_alpha  106.71323
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       709.28099
_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 0.50000 0.58630 0.75431 1.00000
  Ca2 Ca 0.50000 0.41370 0.24569 1.00000
  Ca3 Ca 0.50000 0.75431 0.58630 1.00000
  Ca4 Ca 0.50000 0.24569 0.41370 1.00000
  Pr1 Pr 0.50000 0.61876 0.15723 1.00000
  Pr2 Pr 0.50000 0.38124 0.84277 1.00000
  Pr3 Pr 0.50000 0.15723 0.61876 1.00000
  Pr4 Pr 0.50000 0.84277 0.38124 1.00000
  Pr5 Pr 0.50000 0.79488 0.97981 1.00000
  Pr6 Pr 0.50000 0.20512 0.02019 1.00000
  Pr7 Pr 0.50000 0.97981 0.79488 1.00000
  Pr8 Pr 0.50000 0.02019 0.20512 1.00000
  Pr9 Pr 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.58756 0.95202 1.00000
  Cd2 Cd 0.00000 0.41244 0.04798 1.00000
  Cd3 Cd 0.00000 0.95202 0.58756 1.00000
  Cd4 Cd 0.00000 0.04798 0.41244 1.00000
  Cd5 Cd 0.00000 0.62805 0.37195 1.00000
  Cd6 Cd 0.00000 0.37195 0.62805 1.00000
  Cd7 Cd 0.00000 0.82040 0.17960 1.00000
  Cd8 Cd 0.00000 0.17960 0.82040 1.00000
  Cd9 Cd 0.00000 0.00000 0.00000 1.00000
  Cd10 Cd 0.00000 0.78339 0.78339 1.00000
  Cd11 Cd 0.00000 0.21661 0.21661 1.00000

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