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UZn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007458074 · 空间群: C2/c (#15)

基础信息

化学式
UZn(H3Pd)2
Alex-ID
agm007458074
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
200.27
ų
晶胞参数 a
5.6461
Å
晶胞参数 b
6.3109
Å
晶胞参数 c
6.3270
Å
α 角
109.54
°
β 角
101.10
°
γ 角
101.11
°

组成

元素组成(原子分数)
组成信息
化学式
UZn(H3Pd)2
U
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
0.1470
eV/atom
形成能
-0.1645
eV/atom
校正后总能量
-88.0711
eV
原始总能量
-88.0711
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
16.2221
总磁矩
5.0411
μB

其他信息

原型 ID

ABC2D6_675_spg15

分解产物

U4H15 ZnHPd2 H4Pd ZnPd

计算时间

2025-05-27 05:44:50

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: agm007458074).

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 agm007458074
data_agm007458074
_cell_length_a     5.64613
_cell_length_b     6.31093
_cell_length_c     6.32704
_cell_angle_alpha  109.53865
_cell_angle_beta   101.10198
_cell_angle_gamma  101.10676
_cell_volume       200.27388
_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
  U1 U 0.75049 0.16599 0.83267 1.00000
  U2 U 0.24951 0.83401 0.16733 1.00000
  Zn1 Zn 0.75015 0.67841 0.32214 1.00000
  Zn2 Zn 0.24985 0.32159 0.67786 1.00000
  H1 H 0.87657 0.55934 0.01372 1.00000
  H2 H 0.62244 0.98949 0.44056 1.00000
  H3 H 0.12343 0.44066 0.98628 1.00000
  H4 H 0.37756 0.01051 0.55944 1.00000
  H5 H 0.92333 0.82620 0.81895 1.00000
  H6 H 0.57777 0.18192 0.17214 1.00000
  H7 H 0.07667 0.17380 0.18105 1.00000
  H8 H 0.42223 0.81808 0.82786 1.00000
  H9 H 0.55772 0.40329 0.66119 1.00000
  H10 H 0.94235 0.33974 0.59688 1.00000
  H11 H 0.44228 0.59671 0.33881 1.00000
  H12 H 0.05765 0.66026 0.40312 1.00000
  Pd1 Pd 0.15028 0.89588 0.68407 1.00000
  Pd2 Pd 0.34982 0.31575 0.10245 1.00000
  Pd3 Pd 0.84972 0.10412 0.31593 1.00000
  Pd4 Pd 0.65018 0.68425 0.89755 1.00000
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