Pr(Cd5Ag)2

Alexandria ALEX

Alex-ID: agm017998223 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Pr(Cd5Ag)2

Alex-ID

agm017998223

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

578.44

Å³

晶胞参数 a

7.6798

晶胞参数 b

7.6798

晶胞参数 c

9.9224

α 角

90.00

β 角

90.00

γ 角

98.73

组成

元素组成（原子分数）

组成信息

化学式

Pr(Cd5Ag)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1445

eV/atom

校正后总能量

-43.2010

原始总能量

-43.2010

电子结构

间接带隙

0.0000

直接带隙

0.0023

费米能级态密度

9.5508

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C10_2_spg63

分解产物

Pr(Cd5Ag)2

计算时间

2024-11-01 12:20:54.218224

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: agm017998223).

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 agm017998223
data_agm017998223
_cell_length_a     7.67985
_cell_length_b     7.67985
_cell_length_c     9.92242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.73450
_cell_volume       578.43806
_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
  Pr1 Pr 0.87104 0.12896 0.25000 1.00000
  Pr2 Pr 0.12896 0.87104 0.75000 1.00000
  Cd1 Cd 0.40451 0.14549 0.25000 1.00000
  Cd2 Cd 0.59549 0.85451 0.75000 1.00000
  Cd3 Cd 0.85451 0.59549 0.25000 1.00000
  Cd4 Cd 0.14549 0.40451 0.75000 1.00000
  Cd5 Cd 0.52716 0.77516 0.25000 1.00000
  Cd6 Cd 0.47284 0.22484 0.75000 1.00000
  Cd7 Cd 0.22484 0.47284 0.25000 1.00000
  Cd8 Cd 0.77516 0.52716 0.75000 1.00000
  Cd9 Cd 0.84915 0.15085 0.89850 1.00000
  Cd10 Cd 0.15085 0.84915 0.39850 1.00000
  Cd11 Cd 0.84915 0.15085 0.60150 1.00000
  Cd12 Cd 0.15085 0.84915 0.10150 1.00000
  Cd13 Cd 0.62045 0.37955 0.45058 1.00000
  Cd14 Cd 0.37955 0.62045 0.95058 1.00000
  Cd15 Cd 0.62045 0.37955 0.04942 1.00000
  Cd16 Cd 0.37955 0.62045 0.54942 1.00000
  Cd17 Cd 0.78129 0.78129 0.50000 1.00000
  Cd18 Cd 0.21871 0.21871 0.00000 1.00000
  Cd19 Cd 0.21871 0.21871 0.50000 1.00000
  Cd20 Cd 0.78129 0.78129 0.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.50000 1.00000
  Ag2 Ag 0.50000 0.00000 0.00000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.50000 0.50000 1.00000

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