Ca2Si2Pd5Au

Alexandria ALEX

Alex-ID: agm005133344 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Ca2Si2Pd5Au

Alex-ID

agm005133344

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

353.96

Å³

晶胞参数 a

3.4983

晶胞参数 b

10.0589

晶胞参数 c

10.0589

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

Ca2Si2Pd5Au

4.00 · 20.0%

10.00 · 50.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0920

eV/atom

形成能

-0.6797

eV/atom

校正后总能量

-101.7773

原始总能量

-101.7773

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

6.3608

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Ca3Si11Pd23 Ca3Au5 CaSiPd2 Ca3(Si3Pd10)2

计算时间

2022-07-15 04:27:07.569762

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: agm005133344).

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 agm005133344
data_agm005133344
_cell_length_a     3.49826
_cell_length_b     10.05893
_cell_length_c     10.05893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.96140
_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 0.67556 0.17556 1.00000
  Ca2 Ca 0.00000 0.32444 0.82444 1.00000
  Ca3 Ca 0.00000 0.17556 0.32444 1.00000
  Ca4 Ca 0.00000 0.82444 0.67556 1.00000
  Si1 Si 0.00000 0.12384 0.62384 1.00000
  Si2 Si 0.00000 0.87616 0.37616 1.00000
  Si3 Si 0.00000 0.62384 0.87616 1.00000
  Si4 Si 0.00000 0.37616 0.12384 1.00000
  Pd1 Pd 0.50000 0.21296 0.06641 1.00000
  Pd2 Pd 0.50000 0.78704 0.93359 1.00000
  Pd3 Pd 0.50000 0.06641 0.78704 1.00000
  Pd4 Pd 0.50000 0.71296 0.43359 1.00000
  Pd5 Pd 0.50000 0.93359 0.21296 1.00000
  Pd6 Pd 0.50000 0.28704 0.56641 1.00000
  Pd7 Pd 0.50000 0.56641 0.71296 1.00000
  Pd8 Pd 0.50000 0.43359 0.28704 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000

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