导航

HEAS Data Platform · 材料科学计算数据库

YZn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007456478 · 空间群: C2/m (#12)

基础信息

化学式
YZn(H4Pt)2
Alex-ID
agm007456478
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
114.73
ų
晶胞参数 a
4.6017
Å
晶胞参数 b
4.3220
Å
晶胞参数 c
7.1566
Å
α 角
72.58
°
β 角
67.20
°
γ 角
62.09
°

组成

元素组成(原子分数)
组成信息
化学式
YZn(H4Pt)2
Y
1.00 · 8.3%
Zn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0648
eV/atom
形成能
-0.3116
eV/atom
校正后总能量
-49.5743
eV
原始总能量
-49.5743
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
1.2911
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_466_spg2

分解产物

YH3 Y(H3Pt)4 H2 ZnPt

计算时间

2025-05-28 06:03:21

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: agm007456478).

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 agm007456478
data_agm007456478
_cell_length_a     4.60173
_cell_length_b     4.32195
_cell_length_c     7.15662
_cell_angle_alpha  72.58385
_cell_angle_beta   67.20359
_cell_angle_gamma  62.08508
_cell_volume       114.72717
_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 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.92945 0.98235 0.63922 1.00000
  H2 H 0.41376 0.24497 0.09231 1.00000
  H3 H 0.07055 0.01765 0.36078 1.00000
  H4 H 0.58624 0.75503 0.90769 1.00000
  H5 H 0.57108 0.56075 0.31233 1.00000
  H6 H 0.42892 0.43925 0.68767 1.00000
  H7 H 0.07487 0.56419 0.35422 1.00000
  H8 H 0.92513 0.43581 0.64578 1.00000
  Pt1 Pt 0.00411 0.39641 0.20618 1.00000
  Pt2 Pt 0.99589 0.60359 0.79382 1.00000
获取直接链接