SrAl8SiPd4

Alexandria ALEX

Alex-ID: agm018533336 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

SrAl8SiPd4

Alex-ID

agm018533336

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

513.01

Å³

晶胞参数 a

14.8756

晶胞参数 b

14.8756

晶胞参数 c

14.8756

α 角

156.74

β 角

156.74

γ 角

33.13

组成

元素组成（原子分数）

组成信息

化学式

SrAl8SiPd4

2.00 · 7.1%

16.00 · 57.1%

2.00 · 7.1%

8.00 · 28.6%

能量与稳定性

凸包上方能量

0.0212

eV/atom

形成能

-0.6248

eV/atom

校正后总能量

-133.1901

原始总能量

-133.1901

电子结构

间接带隙

0.0000

直接带隙

0.0040

费米能级态密度

12.9135

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D8_20_spg139

分解产物

Sr2Al16Pd9 Sr2(Al3Pd)3 Al3Pd2 SrAl4Si2Pd

计算时间

2024-12-25 17:12:35

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: agm018533336).

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 agm018533336
data_agm018533336
_cell_length_a     14.87562
_cell_length_b     14.87562
_cell_length_c     14.87562
_cell_angle_alpha  156.73684
_cell_angle_beta   156.73684
_cell_angle_gamma  33.13332
_cell_volume       513.01466
_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
  Sr1 Sr 0.75000 0.25000 0.50000 1.00000
  Sr2 Sr 0.25000 0.75000 0.50000 1.00000
  Al1 Al 0.09500 0.09500 0.49713 1.00000
  Al2 Al 0.90500 0.90500 0.50287 1.00000
  Al3 Al 0.59787 0.59787 0.50287 1.00000
  Al4 Al 0.59787 0.09500 0.00000 1.00000
  Al5 Al 0.90500 0.40213 0.00000 1.00000
  Al6 Al 0.40213 0.40213 0.49713 1.00000
  Al7 Al 0.40213 0.90500 0.00000 1.00000
  Al8 Al 0.09500 0.59787 0.00000 1.00000
  Al9 Al 0.20001 0.20001 0.50332 1.00000
  Al10 Al 0.79999 0.79999 0.49668 1.00000
  Al11 Al 0.69669 0.69669 0.49668 1.00000
  Al12 Al 0.69669 0.20001 0.00000 1.00000
  Al13 Al 0.79999 0.30331 0.00000 1.00000
  Al14 Al 0.30331 0.30331 0.50332 1.00000
  Al15 Al 0.30331 0.79999 0.00000 1.00000
  Al16 Al 0.20001 0.69669 0.00000 1.00000
  Si1 Si 0.70730 0.70730 0.00000 1.00000
  Si2 Si 0.29270 0.29270 0.00000 1.00000
  Pd1 Pd 0.79482 0.79482 0.00000 1.00000
  Pd2 Pd 0.20518 0.20518 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
  Pd4 Pd 0.89676 0.39676 0.50000 1.00000
  Pd5 Pd 0.10324 0.60324 0.50000 1.00000
  Pd6 Pd 0.39676 0.89676 0.50000 1.00000
  Pd7 Pd 0.60324 0.10324 0.50000 1.00000
  Pd8 Pd 0.50000 0.50000 0.00000 1.00000

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