CaPr2Pa2Rh5

Alexandria ALEX

Alex-ID: agm005144276 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

CaPr2Pa2Rh5

Alex-ID

agm005144276

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

448.97

Å³

晶胞参数 a

3.5973

晶胞参数 b

11.1717

晶胞参数 c

11.1717

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

CaPr2Pa2Rh5

2.00 · 10.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.1992

eV/atom

形成能

-0.5561

eV/atom

校正后总能量

-145.7718

原始总能量

-145.7718

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.6193

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_49_spg127

分解产物

Ca2PaRh3 Pr5PaRh6 PrPaRh2

计算时间

2022-07-14 17:46:36.570119

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: agm005144276).

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 agm005144276
data_agm005144276
_cell_length_a     3.59728
_cell_length_b     11.17172
_cell_length_c     11.17172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.96703
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.67266 0.17266 1.00000
  Pr2 Pr 0.00000 0.32734 0.82734 1.00000
  Pr3 Pr 0.00000 0.17266 0.32734 1.00000
  Pr4 Pr 0.00000 0.82734 0.67266 1.00000
  Pa1 Pa 0.00000 0.13559 0.63559 1.00000
  Pa2 Pa 0.00000 0.86441 0.36441 1.00000
  Pa3 Pa 0.00000 0.63559 0.86441 1.00000
  Pa4 Pa 0.00000 0.36441 0.13559 1.00000
  Rh1 Rh 0.50000 0.21390 0.05007 1.00000
  Rh2 Rh 0.50000 0.78610 0.94993 1.00000
  Rh3 Rh 0.50000 0.05007 0.78610 1.00000
  Rh4 Rh 0.50000 0.71390 0.44993 1.00000
  Rh5 Rh 0.50000 0.94993 0.21390 1.00000
  Rh6 Rh 0.50000 0.28610 0.55007 1.00000
  Rh7 Rh 0.50000 0.55007 0.71390 1.00000
  Rh8 Rh 0.50000 0.44993 0.28610 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000

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