Ca5Y3(P3Pd4)4

Alexandria ALEX

Alex-ID: agm017127692 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ca5Y3(P3Pd4)4

Alex-ID

agm017127692

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

625.57

Å³

晶胞参数 a

13.2723

晶胞参数 b

13.2723

晶胞参数 c

4.1007

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ca5Y3(P3Pd4)4

5.00 · 13.9%

3.00 · 8.3%

12.00 · 33.3%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0021

eV/atom

形成能

-0.9240

eV/atom

校正后总能量

-210.6680

原始总能量

-210.6680

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.1921

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12D16_0_spg189

分解产物

Ca7P12Pd17 CaY(PPd)2 Y2P3Pd4

计算时间

2024-08-24 23:45:04.733710

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: agm017127692).

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 agm017127692
data_agm017127692
_cell_length_a     13.27235
_cell_length_b     13.27235
_cell_length_c     4.10065
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       625.57443
_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 0.81382 0.81382 0.50000 1.00000
  Ca2 Ca 0.18618 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.18618 0.50000 1.00000
  Ca4 Ca 0.66667 0.33333 0.00000 1.00000
  Ca5 Ca 0.33333 0.66667 0.00000 1.00000
  Y1 Y 0.44376 0.44376 0.00000 1.00000
  Y2 Y 0.55624 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.55624 0.00000 1.00000
  P1 P 0.17502 0.17502 0.00000 1.00000
  P2 P 0.82498 0.00000 0.00000 1.00000
  P3 P 0.00000 0.82498 0.00000 1.00000
  P4 P 0.83082 0.52276 0.50000 1.00000
  P5 P 0.47724 0.30805 0.50000 1.00000
  P6 P 0.69195 0.16918 0.50000 1.00000
  P7 P 0.30805 0.47724 0.50000 1.00000
  P8 P 0.16918 0.69195 0.50000 1.00000
  P9 P 0.52276 0.83082 0.50000 1.00000
  P10 P 0.64831 0.64831 0.00000 1.00000
  P11 P 0.35169 0.00000 0.00000 1.00000
  P12 P 0.00000 0.35169 0.00000 1.00000
  Pd1 Pd 0.26994 0.26994 0.50000 1.00000
  Pd2 Pd 0.73006 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.73006 0.50000 1.00000
  Pd4 Pd 0.81351 0.62319 0.00000 1.00000
  Pd5 Pd 0.37681 0.19032 0.00000 1.00000
  Pd6 Pd 0.80968 0.18649 0.00000 1.00000
  Pd7 Pd 0.19032 0.37681 0.00000 1.00000
  Pd8 Pd 0.18649 0.80968 0.00000 1.00000
  Pd9 Pd 0.62319 0.81351 0.00000 1.00000
  Pd10 Pd 0.64068 0.50955 0.50000 1.00000
  Pd11 Pd 0.49045 0.13112 0.50000 1.00000
  Pd12 Pd 0.86888 0.35932 0.50000 1.00000
  Pd13 Pd 0.13112 0.49045 0.50000 1.00000
  Pd14 Pd 0.35932 0.86888 0.50000 1.00000
  Pd15 Pd 0.50955 0.64068 0.50000 1.00000
  Pd16 Pd 0.00000 0.00000 0.00000 1.00000

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