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YZn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007707448 · 空间群: C2/c (#15)

基础信息

化学式
YZn(H3Pd)2
Alex-ID
agm007707448
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
193.89
ų
晶胞参数 a
6.1973
Å
晶胞参数 b
6.1586
Å
晶胞参数 c
6.2003
Å
α 角
64.88
°
β 角
81.18
°
γ 角
64.87
°

组成

元素组成(原子分数)
组成信息
化学式
YZn(H3Pd)2
Y
2.00 · 10.0%
Zn
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1116
eV/atom
形成能
-0.3299
eV/atom
校正后总能量
-81.7288
eV
原始总能量
-81.7288
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
4.5417
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_417_spg15

分解产物

YH4Pd3 YH3 H4Pd ZnPd

计算时间

2025-05-27 05:32:11

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: agm007707448).

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 agm007707448
data_agm007707448
_cell_length_a     6.19726
_cell_length_b     6.15863
_cell_length_c     6.20030
_cell_angle_alpha  64.88454
_cell_angle_beta   81.17562
_cell_angle_gamma  64.87069
_cell_volume       193.88654
_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 0.66273 0.25008 0.33708 1.00000
  Y2 Y 0.33727 0.74992 0.66292 1.00000
  Zn1 Zn 0.23253 0.24999 0.76655 1.00000
  Zn2 Zn 0.76747 0.75001 0.23345 1.00000
  H1 H 0.60954 0.08593 0.10572 1.00000
  H2 H 0.89416 0.41401 0.39015 1.00000
  H3 H 0.39046 0.91407 0.89428 1.00000
  H4 H 0.10584 0.58599 0.60985 1.00000
  H5 H 0.91465 0.95552 0.69721 1.00000
  H6 H 0.30278 0.54470 0.08500 1.00000
  H7 H 0.08535 0.04448 0.30279 1.00000
  H8 H 0.69722 0.45530 0.91500 1.00000
  H9 H 0.52144 0.33159 0.67297 1.00000
  H10 H 0.32684 0.16833 0.47887 1.00000
  H11 H 0.47856 0.66841 0.32703 1.00000
  H12 H 0.67316 0.83167 0.52113 1.00000
  Pd1 Pd 0.85394 0.66100 0.78577 1.00000
  Pd2 Pd 0.21427 0.83902 0.14598 1.00000
  Pd3 Pd 0.14606 0.33900 0.21423 1.00000
  Pd4 Pd 0.78573 0.16098 0.85402 1.00000
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