导航

HEAS Data Platform · 材料科学计算数据库

YZrCd4

Alexandria ALEX

Alex-ID: agm005779889 · 空间群: P6/mmm (#191)

基础信息

化学式
YZrCd4
Alex-ID
agm005779889
元素数
3
位点数
6
空间群
P6/mmm (#191)
晶系
hexagonal
体积
139.13
ų
晶胞参数 a
4.8915
Å
晶胞参数 b
4.8915
Å
晶胞参数 c
6.7144
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
YZrCd4
Y
1.00 · 16.7%
Zr
1.00 · 16.7%
Cd
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-0.1900
eV/atom
校正后总能量
-19.8456
eV
原始总能量
-19.8456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.6195
总磁矩
0.0008
μB

其他信息

原型 ID

ABC4_144_spg191

分解产物

ZrCd2 Zr2Cd YCd3

计算时间

2023-08-05 04:52:36.751350

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: agm005779889).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005779889
data_agm005779889
_cell_length_a     4.89146
_cell_length_b     4.89148
_cell_length_c     6.71438
_cell_angle_alpha  89.99848
_cell_angle_beta   90.00279
_cell_angle_gamma  120.00089
_cell_volume       139.12725
_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
  Y1 Y 0.00404 0.49943 0.49812 1.00000
  Zr1 Zr 0.00405 0.49943 0.99811 1.00000
  Cd1 Cd 0.67062 0.83275 0.23162 1.00000
  Cd2 Cd 0.33737 0.16612 0.76468 1.00000
  Cd3 Cd 0.67071 0.83281 0.76470 1.00000
  Cd4 Cd 0.33728 0.16607 0.23160 1.00000
获取直接链接