CsPu(FeH4)2

Alexandria ALEX

Alex-ID: agm007442153 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsPu(FeH4)2

Alex-ID

agm007442153

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

142.27

Å³

晶胞参数 a

4.1094

晶胞参数 b

4.9703

晶胞参数 c

8.3573

α 角

107.57

β 角

82.62

γ 角

119.02

组成

元素组成（原子分数）

组成信息

化学式

CsPu(FeH4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1579

eV/atom

形成能

-0.1154

eV/atom

校正后总能量

-59.4167

原始总能量

-59.4167

电子结构

间接带隙

0.0636

直接带隙

0.1032

费米能级态密度

4.9030

总磁矩

3.0301

μB

其他信息

原型 ID

ABC2D8_23_spg2

分解产物

Pu(FeH3)2 PuFeH5 Cs3FeH7

计算时间

2024-03-05 21:57:35.070747

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: agm007442153).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007442153
data_agm007442153
_cell_length_a     4.10939
_cell_length_b     4.97030
_cell_length_c     8.35728
_cell_angle_alpha  107.56965
_cell_angle_beta   82.62204
_cell_angle_gamma  119.01706
_cell_volume       142.27366
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.13520 0.59369 0.88004 1.00000
  Fe2 Fe 0.86480 0.40631 0.11996 1.00000
  H1 H 0.68730 0.37469 0.93906 1.00000
  H2 H 0.51892 0.78172 0.80467 1.00000
  H3 H 0.11083 0.22681 0.78909 1.00000
  H4 H 0.31270 0.62531 0.06094 1.00000
  H5 H 0.88917 0.77319 0.21091 1.00000
  H6 H 0.48108 0.21828 0.19533 1.00000
  H7 H 0.98196 0.41304 0.28915 1.00000
  H8 H 0.01804 0.58696 0.71085 1.00000

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