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PaSnAs2Rh5

Alexandria ALEX

Alex-ID: agm005170636 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PaSnAs2Rh5
Alex-ID
agm005170636
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
150.63
ų
晶胞参数 a
4.1138
Å
晶胞参数 b
4.1138
Å
晶胞参数 c
8.9008
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
PaSnAs2Rh5
Pa
1.00 · 11.1%
Sn
1.00 · 11.1%
As
2.00 · 22.2%
Rh
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1346
eV/atom
形成能
-0.5706
eV/atom
校正后总能量
-64.6936
eV
原始总能量
-64.6936
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.0227
总磁矩
0.3264
μB

其他信息

原型 ID

ABC2D5_202_spg123

分解产物

SnAsRh2 PaRh3 Pa3As4Rh7 AsRh2

计算时间

2023-01-06 15:04:51.782373

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: agm005170636).

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 agm005170636
data_agm005170636
_cell_length_a     4.11381
_cell_length_b     4.11381
_cell_length_c     8.90084
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       150.63292
_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 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.13660 1.00000
  As2 As 0.50000 0.50000 0.86340 1.00000
  Rh1 Rh 0.00000 0.50000 0.27736 1.00000
  Rh2 Rh 0.50000 0.00000 0.27736 1.00000
  Rh3 Rh 0.00000 0.50000 0.72264 1.00000
  Rh4 Rh 0.50000 0.00000 0.72264 1.00000
  Rh5 Rh 0.50000 0.50000 0.50000 1.00000
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