Zr8Cd6C

Alexandria ALEX

Alex-ID: agm072880409 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zr8Cd6C

Alex-ID

agm072880409

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

321.29

Å³

晶胞参数 a

6.2546

晶胞参数 b

7.5130

晶胞参数 c

8.0150

α 角

66.55

β 角

70.22

γ 角

74.50

组成

元素组成（原子分数）

组成信息

化学式

Zr8Cd6C

8.00 · 53.3%

6.00 · 40.0%

1.00 · 6.7%

能量与稳定性

凸包上方能量

0.1003

eV/atom

形成能

-0.1308

eV/atom

校正后总能量

-85.1121

原始总能量

-85.1121

电子结构

间接带隙

0.0000

直接带隙

0.0411

费米能级态密度

16.7109

总磁矩

0.0018

μB

其他信息

原型 ID

AB6C8_179_spg148

分解产物

ZrCd2 Zr2Cd Zr2CdC

计算时间

2024-10-05 15:12:12.625781

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: agm072880409).

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 agm072880409
data_agm072880409
_cell_length_a     6.25458
_cell_length_b     7.51298
_cell_length_c     8.01500
_cell_angle_alpha  66.55477
_cell_angle_beta   70.22155
_cell_angle_gamma  74.49750
_cell_volume       321.29055
_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 0.78598 0.74008 0.21322 1.00000
  Zr2 Zr 0.21402 0.25992 0.78678 1.00000
  Zr3 Zr 0.62841 0.96346 0.65105 1.00000
  Zr4 Zr 0.91452 0.11731 0.21898 1.00000
  Zr5 Zr 0.06024 0.69154 0.48867 1.00000
  Zr6 Zr 0.37159 0.03654 0.34895 1.00000
  Zr7 Zr 0.08548 0.88269 0.78102 1.00000
  Zr8 Zr 0.93976 0.30846 0.51133 1.00000
  Cd1 Cd 0.48764 0.39889 0.36842 1.00000
  Cd2 Cd 0.33679 0.83382 0.07539 1.00000
  Cd3 Cd 0.77348 0.54273 0.92612 1.00000
  Cd4 Cd 0.51236 0.60111 0.63158 1.00000
  Cd5 Cd 0.66321 0.16618 0.92461 1.00000
  Cd6 Cd 0.22652 0.45727 0.07388 1.00000
  C1 C 0.00000 0.00000 0.50000 1.00000

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