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YZn12

Alexandria ALEX

Alex-ID: agm017907938 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
YZn12
Alex-ID
agm017907938
元素数
2
位点数
26
空间群
Cmcm (#63)
晶系
orthorhombic
体积
410.86
ų
晶胞参数 a
6.8012
Å
晶胞参数 b
6.8012
Å
晶胞参数 c
8.9757
Å
α 角
90.00
°
β 角
90.00
°
γ 角
98.28
°

组成

元素组成（原子分数）
组成信息
化学式
YZn12
Y
2.00 · 7.7%
Zn
24.00 · 92.3%

能量与稳定性

凸包上方能量
0.0043
eV/atom
形成能
-0.1667
eV/atom
校正后总能量
-47.9387
eV
原始总能量
-47.9387
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0151
eV
费米能级态密度
7.4909
总磁矩
0.0000
μB

其他信息

原型 ID

AB12_39_spg63

分解产物

Y2Zn17 Zn

计算时间

2024-12-06 11:43:09

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: agm017907938).

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 agm017907938
data_agm017907938
_cell_length_a     6.80120
_cell_length_b     6.80120
_cell_length_c     8.97569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.27820
_cell_volume       410.85664
_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 0.86941 0.13059 0.75000 1.00000
  Y2 Y 0.13059 0.86941 0.25000 1.00000
  Zn1 Zn 0.38551 0.13381 0.75000 1.00000
  Zn2 Zn 0.61449 0.86619 0.25000 1.00000
  Zn3 Zn 0.86619 0.61449 0.75000 1.00000
  Zn4 Zn 0.13381 0.38551 0.25000 1.00000
  Zn5 Zn 0.52515 0.76577 0.75000 1.00000
  Zn6 Zn 0.47485 0.23423 0.25000 1.00000
  Zn7 Zn 0.23423 0.47485 0.75000 1.00000
  Zn8 Zn 0.76577 0.52515 0.25000 1.00000
  Zn9 Zn 0.84398 0.15602 0.39600 1.00000
  Zn10 Zn 0.15602 0.84398 0.89600 1.00000
  Zn11 Zn 0.84398 0.15602 0.10400 1.00000
  Zn12 Zn 0.15602 0.84398 0.60400 1.00000
  Zn13 Zn 0.60827 0.39173 0.92648 1.00000
  Zn14 Zn 0.39173 0.60827 0.42648 1.00000
  Zn15 Zn 0.60827 0.39173 0.57352 1.00000
  Zn16 Zn 0.39173 0.60827 0.07352 1.00000
  Zn17 Zn 0.78001 0.78001 0.00000 1.00000
  Zn18 Zn 0.21999 0.21999 0.50000 1.00000
  Zn19 Zn 0.21999 0.21999 0.00000 1.00000
  Zn20 Zn 0.78001 0.78001 0.50000 1.00000
  Zn21 Zn 0.50000 0.00000 0.00000 1.00000
  Zn22 Zn 0.50000 0.00000 0.50000 1.00000
  Zn23 Zn 0.00000 0.50000 0.50000 1.00000
  Zn24 Zn 0.00000 0.50000 0.00000 1.00000
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