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ZrU(H3Pt)2

Alexandria ALEX

Alex-ID: agm007809685 · 空间群: C2/c (#15)

基础信息

化学式
ZrU(H3Pt)2
Alex-ID
agm007809685
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
198.91
ų
晶胞参数 a
5.9760
Å
晶胞参数 b
5.9760
Å
晶胞参数 c
5.8559
Å
α 角
79.01
°
β 角
79.01
°
γ 角
96.79
°

组成

元素组成(原子分数)
组成信息
化学式
ZrU(H3Pt)2
Zr
2.00 · 10.0%
U
2.00 · 10.0%
H
12.00 · 60.0%
Pt
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0592
eV/atom
形成能
-0.4372
eV/atom
校正后总能量
-111.6450
eV
原始总能量
-111.6450
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
13.9723
总磁矩
4.6079
μB

其他信息

原型 ID

ABC2D6_422_spg15

分解产物

Zr4H15 U4H15 ZrPt3 H2

计算时间

2024-02-09 08:45:23

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: agm007809685).

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 agm007809685
data_agm007809685
_cell_length_a     5.97601
_cell_length_b     5.97601
_cell_length_c     5.85588
_cell_angle_alpha  79.00797
_cell_angle_beta   79.00797
_cell_angle_gamma  96.79374
_cell_volume       198.91385
_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
  Zr1 Zr 0.58476 0.41524 0.25000 1.00000
  Zr2 Zr 0.41524 0.58476 0.75000 1.00000
  U1 U 0.17541 0.82459 0.25000 1.00000
  U2 U 0.82459 0.17541 0.75000 1.00000
  H1 H 0.55046 0.06537 0.12432 1.00000
  H2 H 0.93463 0.44954 0.37568 1.00000
  H3 H 0.44954 0.93463 0.87568 1.00000
  H4 H 0.06537 0.55046 0.62432 1.00000
  H5 H 0.82215 0.80197 0.07964 1.00000
  H6 H 0.19803 0.17785 0.42036 1.00000
  H7 H 0.17785 0.19803 0.92036 1.00000
  H8 H 0.80197 0.82215 0.57964 1.00000
  H9 H 0.35810 0.56990 0.42647 1.00000
  H10 H 0.43010 0.64190 0.07353 1.00000
  H11 H 0.64190 0.43010 0.57353 1.00000
  H12 H 0.56990 0.35810 0.92647 1.00000
  Pt1 Pt 0.94488 0.68879 0.83983 1.00000
  Pt2 Pt 0.31121 0.05512 0.66017 1.00000
  Pt3 Pt 0.05512 0.31121 0.16017 1.00000
  Pt4 Pt 0.68879 0.94488 0.33983 1.00000
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