Zr6CoSn

Alexandria ALEX

Alex-ID: agm003765601 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zr6CoSn

Alex-ID

agm003765601

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

172.17

Å³

晶胞参数 a

5.9605

晶胞参数 b

7.2808

晶胞参数 c

5.5963

α 角

69.39

β 角

78.69

γ 角

49.31

组成

元素组成（原子分数）

组成信息

化学式

Zr6CoSn

6.00 · 75.0%

1.00 · 12.5%

能量与稳定性

凸包上方能量

0.1813

eV/atom

形成能

-0.1148

eV/atom

校正后总能量

-63.3338

原始总能量

-63.3338

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.0382

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6_232_spg69

分解产物

Zr3Co Zr6CoSn2 Zr

计算时间

2022-04-20 00:45:18.705019

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: agm003765601).

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 agm003765601
data_agm003765601
_cell_length_a     5.96046
_cell_length_b     7.28081
_cell_length_c     5.59632
_cell_angle_alpha  69.39322
_cell_angle_beta   78.69343
_cell_angle_gamma  49.30598
_cell_volume       172.16682
_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
  Zr1 Zr 0.14598 0.28604 0.74839 1.00000
  Zr2 Zr 0.85588 0.90257 0.66603 1.00000
  Zr3 Zr 0.47271 0.29882 0.11251 1.00000
  Zr4 Zr 0.14412 0.09743 0.33397 1.00000
  Zr5 Zr 0.85402 0.71396 0.25161 1.00000
  Zr6 Zr 0.52729 0.70118 0.88749 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000

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