ZrSc5Pd6

Alexandria ALEX

Alex-ID: agm006110100 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

ZrSc5Pd6

Alex-ID

agm006110100

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

219.96

Å³

晶胞参数 a

4.7090

晶胞参数 b

8.1380

晶胞参数 c

8.1380

α 角

120.13

β 角

106.79

γ 角

106.79

组成

元素组成（原子分数）

组成信息

化学式

ZrSc5Pd6

5.00 · 41.7%

6.00 · 50.0%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.0100

eV/atom

形成能

-0.8409

eV/atom

校正后总能量

-81.4536

原始总能量

-81.4536

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

9.1286

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

ZrSc5Pd6

计算时间

2023-09-05 22:46:46.620503

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: agm006110100).

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 agm006110100
data_agm006110100
_cell_length_a     4.70901
_cell_length_b     8.13805
_cell_length_c     8.13805
_cell_angle_alpha  120.12519
_cell_angle_beta   106.79120
_cell_angle_gamma  106.79120
_cell_volume       219.95521
_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
  Sc1 Sc 0.50000 0.16850 0.83150 1.00000
  Sc2 Sc 0.00000 0.33344 0.66656 1.00000
  Sc3 Sc 0.50000 0.50000 0.50000 1.00000
  Sc4 Sc 1.00000 0.66656 0.33344 1.00000
  Sc5 Sc 0.50000 0.83150 0.16850 1.00000
  Pd1 Pd 0.24905 0.08287 0.41488 1.00000
  Pd2 Pd 0.75095 0.58512 0.91713 1.00000
  Pd3 Pd 0.74614 0.24605 0.24605 1.00000
  Pd4 Pd 0.25386 0.75395 0.75395 1.00000
  Pd5 Pd 0.24905 0.41488 0.08287 1.00000
  Pd6 Pd 0.75095 0.91713 0.58512 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000

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