Pu6As4H5

Alexandria ALEX

Alex-ID: agm005713428 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Pu6As4H5

Alex-ID

agm005713428

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

529.92

Å³

晶胞参数 a

4.0022

晶胞参数 b

9.2328

晶胞参数 c

14.6901

α 角

90.00

β 角

90.00

γ 角

102.52

组成

元素组成（原子分数）

组成信息

化学式

Pu6As4H5

12.00 · 40.0%

8.00 · 26.7%

10.00 · 33.3%

能量与稳定性

凸包上方能量

0.0639

eV/atom

形成能

-0.7087

eV/atom

校正后总能量

-262.8392

原始总能量

-262.8392

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

106.1115

总磁矩

42.0613

μB

其他信息

原型 ID

A4B5C6_11_spg63

分解产物

Pu2AsH3 Pu4As3 PuAs

计算时间

2023-06-30 10:42:00.737924

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: agm005713428).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005713428
data_agm005713428
_cell_length_a     4.00219
_cell_length_b     9.23284
_cell_length_c     14.69009
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.51743
_cell_volume       529.91883
_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
  Pu1 Pu 0.79246 0.58491 0.25583 1.00000
  Pu2 Pu 0.41956 0.83912 0.40079 1.00000
  Pu3 Pu 0.79264 0.58528 0.00454 1.00000
  Pu4 Pu 0.20736 0.41472 0.50454 1.00000
  Pu5 Pu 0.41994 0.83987 0.85926 1.00000
  Pu6 Pu 0.58006 0.16013 0.35926 1.00000
  Pu7 Pu 0.43646 0.87291 0.13023 1.00000
  Pu8 Pu 0.56354 0.12709 0.63023 1.00000
  Pu9 Pu 0.11836 0.23673 0.13026 1.00000
  Pu10 Pu 0.88164 0.76327 0.63026 1.00000
  Pu11 Pu 0.58044 0.16088 0.90079 1.00000
  Pu12 Pu 0.20754 0.41509 0.75583 1.00000
  As1 As 0.98028 0.96057 0.26459 1.00000
  As2 As 0.01972 0.03943 0.76459 1.00000
  As3 As 0.18530 0.37061 0.30740 1.00000
  As4 As 0.81470 0.62939 0.80740 1.00000
  As5 As 0.81448 0.62897 0.45310 1.00000
  As6 As 0.18552 0.37103 0.95310 1.00000
  As7 As 0.01904 0.03809 0.49606 1.00000
  As8 As 0.98096 0.96191 0.99606 1.00000
  H1 H 0.43853 0.87705 0.63308 1.00000
  H2 H 0.56147 0.12295 0.13308 1.00000
  H3 H 0.13628 0.27257 0.63023 1.00000
  H4 H 0.86372 0.72743 0.13023 1.00000
  H5 H 0.64515 0.29031 0.50609 1.00000
  H6 H 0.35485 0.70969 0.00609 1.00000
  H7 H 0.29251 0.58502 0.63014 1.00000
  H8 H 0.70749 0.41498 0.13014 1.00000
  H9 H 0.35453 0.70907 0.25387 1.00000
  H10 H 0.64547 0.29093 0.75387 1.00000

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