YCu4(H4Pt)3

Alexandria ALEX

Alex-ID: agm006720719 · 空间群: R32 (#155)

Alexandria Database API

基础信息

化学式

YCu4(H4Pt)3

Alex-ID

agm006720719

元素数

位点数

空间群

R32 (#155)

晶系

trigonal

体积

187.83

Å³

晶胞参数 a

5.9843

晶胞参数 b

5.9843

晶胞参数 c

5.9843

α 角

104.89

β 角

104.89

γ 角

104.89

组成

元素组成（原子分数）

组成信息

化学式

YCu4(H4Pt)3

1.00 · 5.0%

4.00 · 20.0%

12.00 · 60.0%

3.00 · 15.0%

能量与稳定性

凸包上方能量

0.2063

eV/atom

形成能

-0.0280

eV/atom

校正后总能量

-80.8035

原始总能量

-80.8034

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.9134

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D12_119_spg1

分解产物

YH3Pt Y(H3Pt)4 CuH4 Cu

计算时间

2024-02-23 10:45:31

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: agm006720719).

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 agm006720719
data_agm006720719
_cell_length_a     5.98432
_cell_length_b     5.98432
_cell_length_c     5.98432
_cell_angle_alpha  104.88617
_cell_angle_beta   104.88617
_cell_angle_gamma  104.88617
_cell_volume       187.82519
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.90152 0.09848 0.50000 1.00000
  Cu2 Cu 0.09848 0.50000 0.90152 1.00000
  Cu3 Cu 0.50000 0.90152 0.09848 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  H1 H 0.50000 0.32413 0.67587 1.00000
  H2 H 0.90207 0.50000 0.09793 1.00000
  H3 H 0.09793 0.90207 0.50000 1.00000
  H4 H 0.50000 0.09793 0.90207 1.00000
  H5 H 0.35683 0.02382 0.26315 1.00000
  H6 H 0.26315 0.35683 0.02382 1.00000
  H7 H 0.02382 0.26315 0.35683 1.00000
  H8 H 0.64317 0.73685 0.97618 1.00000
  H9 H 0.97618 0.64317 0.73685 1.00000
  H10 H 0.73685 0.97618 0.64317 1.00000
  H11 H 0.67587 0.50000 0.32413 1.00000
  H12 H 0.32413 0.67587 0.50000 1.00000
  Pt1 Pt 0.56359 0.43641 0.00000 1.00000
  Pt2 Pt 0.43641 0.00000 0.56359 1.00000
  Pt3 Pt 0.00000 0.56359 0.43641 1.00000

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