Ca5(PPd)6

Alexandria ALEX

Alex-ID: agm003242595 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式

Ca5(PPd)6

Alex-ID

agm003242595

元素数

位点数

空间群

Pmma (#51)

晶系

orthorhombic

体积

650.03

Å³

晶胞参数 a

4.1113

晶胞参数 b

8.2272

晶胞参数 c

19.2176

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

Ca5(PPd)6

10.00 · 29.4%

12.00 · 35.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9784

eV/atom

校正后总能量

-180.5179

原始总能量

-180.5178

电子结构

间接带隙

0.0000

直接带隙

0.0021

费米能级态密度

15.7156

总磁矩

0.0000

μB

其他信息

原型 ID

A5B6C6_1_spg51

分解产物

Ca5(PPd)6

计算时间

2021-12-17 04:53:47.681839

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: agm003242595).

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

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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 agm003242595
data_agm003242595
_cell_length_a     4.11131
_cell_length_b     8.22716
_cell_length_c     19.21764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       650.02552
_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 0.99141 0.68199 1.00000
  Ca2 Ca 0.00000 0.00174 0.12942 1.00000
  Ca3 Ca 0.50000 0.49141 0.31801 1.00000
  Ca4 Ca 0.50000 0.50859 0.68199 1.00000
  Ca5 Ca 0.00000 0.99826 0.87058 1.00000
  Ca6 Ca 0.50000 0.00859 0.31801 1.00000
  Ca7 Ca 0.00000 0.00000 0.50000 1.00000
  Ca8 Ca 0.00000 0.49826 0.12942 1.00000
  Ca9 Ca 0.00000 0.50174 0.87058 1.00000
  Ca10 Ca 0.00000 0.50000 0.50000 1.00000
  P1 P 0.50000 0.75000 0.55742 1.00000
  P2 P 0.00000 0.75000 0.25807 1.00000
  P3 P 0.00000 0.25000 0.74193 1.00000
  P4 P 0.50000 0.75000 0.07629 1.00000
  P5 P 0.00000 0.25000 0.25540 1.00000
  P6 P 0.50000 0.25000 0.92371 1.00000
  P7 P 0.50000 0.25000 0.07243 1.00000
  P8 P 0.50000 0.75000 0.92757 1.00000
  P9 P 0.00000 0.75000 0.74460 1.00000
  P10 P 0.00000 0.75000 0.37307 1.00000
  P11 P 0.00000 0.25000 0.62693 1.00000
  P12 P 0.50000 0.25000 0.44258 1.00000
  Pd1 Pd 0.00000 0.75000 0.62037 1.00000
  Pd2 Pd 0.50000 0.25000 0.19401 1.00000
  Pd3 Pd 0.50000 0.25000 0.56747 1.00000
  Pd4 Pd 0.00000 0.25000 0.37963 1.00000
  Pd5 Pd 0.50000 0.25000 0.80058 1.00000
  Pd6 Pd 0.00000 0.25000 0.99808 1.00000
  Pd7 Pd 0.50000 0.75000 0.80599 1.00000
  Pd8 Pd 0.50000 0.75000 0.19942 1.00000
  Pd9 Pd 0.00000 0.75000 0.00192 1.00000
  Pd10 Pd 0.50000 0.00000 0.00000 1.00000
  Pd11 Pd 0.50000 0.50000 0.00000 1.00000
  Pd12 Pd 0.50000 0.75000 0.43253 1.00000

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