PaSn(H3Rh2)2

Alexandria ALEX

Alex-ID: agm006935489 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

PaSn(H3Rh2)2

Alex-ID

agm006935489

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

136.12

Å³

晶胞参数 a

4.6157

晶胞参数 b

4.6434

晶胞参数 c

7.1865

α 角

99.61

β 角

109.11

γ 角

103.90

组成

元素组成（原子分数）

组成信息

化学式

PaSn(H3Rh2)2

1.00 · 8.3%

6.00 · 50.0%

4.00 · 33.3%

能量与稳定性

凸包上方能量

0.0658

eV/atom

形成能

-0.3337

eV/atom

校正后总能量

-66.3501

原始总能量

-66.3501

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.9300

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D6_83_spg12

分解产物

SnH2Rh PaHRh3 H2

计算时间

2024-03-26 06:39:28.781169

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: agm006935489).

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 agm006935489
data_agm006935489
_cell_length_a     4.61571
_cell_length_b     4.64341
_cell_length_c     7.18654
_cell_angle_alpha  99.60997
_cell_angle_beta   109.10589
_cell_angle_gamma  103.90104
_cell_volume       136.12172
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  H1 H 0.63408 0.08520 0.64866 1.00000
  H2 H 0.36592 0.91480 0.35134 1.00000
  H3 H 0.18271 0.73276 0.65223 1.00000
  H4 H 0.17737 0.22923 0.65511 1.00000
  H5 H 0.81729 0.26724 0.34777 1.00000
  H6 H 0.82263 0.77077 0.34489 1.00000
  Rh1 Rh 0.99645 0.47960 0.77054 1.00000
  Rh2 Rh 0.44141 0.07647 0.80852 1.00000
  Rh3 Rh 0.00355 0.52040 0.22946 1.00000
  Rh4 Rh 0.55859 0.92353 0.19148 1.00000

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