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ZnH6PdSe2

Alexandria ALEX

Alex-ID: agm007240183 · 空间群: P-1 (#2)

基础信息

化学式
ZnH6PdSe2
Alex-ID
agm007240183
元素数
4
位点数
10
空间群
P-1 (#2)
晶系
triclinic
体积
134.02
ų
晶胞参数 a
4.5524
Å
晶胞参数 b
4.5699
Å
晶胞参数 c
8.1549
Å
α 角
84.72
°
β 角
126.59
°
γ 角
100.26
°

组成

元素组成(原子分数)
组成信息
化学式
ZnH6PdSe2
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Se
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2084
eV/atom
形成能
-0.0152
eV/atom
校正后总能量
-33.0424
eV
原始总能量
-33.0424
eV

电子结构

间接带隙
0.5862
eV
直接带隙
1.0562
eV
费米能级态密度
-0.0646
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2452_spg2

分解产物

H4Pd H3Se ZnSe PdSe

计算时间

2024-02-09 06:25:07

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: agm007240183).

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 agm007240183
data_agm007240183
_cell_length_a     4.55241
_cell_length_b     4.56990
_cell_length_c     8.15487
_cell_angle_alpha  84.71674
_cell_angle_beta   126.59150
_cell_angle_gamma  100.25596
_cell_volume       134.01871
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.57153 0.72687 0.84956 1.00000
  H2 H 0.73436 0.26290 0.99859 1.00000
  H3 H 0.42847 0.27313 0.15044 1.00000
  H4 H 0.93160 0.96515 0.34597 1.00000
  H5 H 0.26564 0.73710 0.00141 1.00000
  H6 H 0.06840 0.03485 0.65403 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.90284 0.25755 0.68504 1.00000
  Se2 Se 0.09716 0.74245 0.31496 1.00000
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