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Y7(CdPt)2

Alexandria ALEX

Alex-ID: agm003322158 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Y7(CdPt)2
Alex-ID
agm003322158
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
322.39
ų
晶胞参数 a
6.8705
Å
晶胞参数 b
7.1446
Å
晶胞参数 c
6.8705
Å
α 角
90.00
°
β 角
107.08
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Y7(CdPt)2
Y
7.00 · 63.6%
Cd
2.00 · 18.2%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1763
eV/atom
形成能
-0.4724
eV/atom
校正后总能量
-64.4610
eV
原始总能量
-64.4610
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
12.2701
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_243_spg65

分解产物

Y4CdPt Y9Cd5Pt4 Y2Pt

计算时间

2022-01-26 19:09:53.810670

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: agm003322158).

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 agm003322158
data_agm003322158
_cell_length_a     6.87053
_cell_length_b     7.14462
_cell_length_c     6.87053
_cell_angle_alpha  89.99798
_cell_angle_beta   107.07683
_cell_angle_gamma  90.00202
_cell_volume       322.38714
_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 0.00002 0.25441 0.49997 1.00000
  Y2 Y 0.49997 0.74559 0.00002 1.00000
  Y3 Y 0.99998 0.74559 0.50003 1.00000
  Y4 Y 0.50003 0.25441 0.99998 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.49998 0.75203 0.50002 1.00000
  Y7 Y 0.50002 0.24797 0.49998 1.00000
  Cd1 Cd 0.82540 0.50000 0.82540 1.00000
  Cd2 Cd 0.17460 0.50000 0.17460 1.00000
  Pt1 Pt 0.71192 1.00000 0.28808 1.00000
  Pt2 Pt 0.28808 0.00000 0.71192 1.00000
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