Pr16Cd3GaRh4

Alexandria ALEX

Alex-ID: agm020877832 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Pr16Cd3GaRh4

Alex-ID

agm020877832

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

703.22

Å³

晶胞参数 a

9.9833

晶胞参数 b

9.9833

晶胞参数 c

9.9833

α 角

59.98

β 角

59.98

γ 角

59.98

组成

元素组成（原子分数）

组成信息

化学式

Pr16Cd3GaRh4

16.00 · 66.7%

3.00 · 12.5%

1.00 · 4.2%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0053

eV/atom

形成能

-0.4169

eV/atom

校正后总能量

-121.7554

原始总能量

-121.7554

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.3361

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Pr5Ga3 Pr4CdRh Pr15Cd2Rh5

计算时间

2024-10-26 18:34:10.500285

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: agm020877832).

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 agm020877832
data_agm020877832
_cell_length_a     9.98326
_cell_length_b     9.98326
_cell_length_c     9.98326
_cell_angle_alpha  59.97834
_cell_angle_beta   59.97834
_cell_angle_gamma  59.97834
_cell_volume       703.21710
_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 0.56242 0.93486 0.56242 1.00000
  Pr2 Pr 0.93486 0.56242 0.56242 1.00000
  Pr3 Pr 0.56242 0.56242 0.93486 1.00000
  Pr4 Pr 0.93799 0.56201 0.93799 1.00000
  Pr5 Pr 0.56201 0.93799 0.93799 1.00000
  Pr6 Pr 0.93799 0.93799 0.56201 1.00000
  Pr7 Pr 0.19010 0.80968 0.19010 1.00000
  Pr8 Pr 0.80968 0.19010 0.19010 1.00000
  Pr9 Pr 0.19010 0.19010 0.80968 1.00000
  Pr10 Pr 0.80681 0.19395 0.80681 1.00000
  Pr11 Pr 0.19395 0.80681 0.80681 1.00000
  Pr12 Pr 0.80681 0.80681 0.19395 1.00000
  Pr13 Pr 0.34900 0.34900 0.34900 1.00000
  Pr14 Pr 0.35062 0.35062 0.94976 1.00000
  Pr15 Pr 0.94976 0.35062 0.35062 1.00000
  Pr16 Pr 0.35062 0.94976 0.35062 1.00000
  Cd1 Cd 0.57924 0.57924 0.26355 1.00000
  Cd2 Cd 0.26355 0.57924 0.57924 1.00000
  Cd3 Cd 0.57924 0.26355 0.57924 1.00000
  Ga1 Ga 0.58347 0.58347 0.58347 1.00000
  Rh1 Rh 0.14231 0.14231 0.14231 1.00000
  Rh2 Rh 0.14175 0.14175 0.57357 1.00000
  Rh3 Rh 0.57357 0.14175 0.14175 1.00000
  Rh4 Rh 0.14175 0.57357 0.14175 1.00000

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