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PaTaAs2Ru5

Alexandria ALEX

Alex-ID: agm005170130 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
PaTaAs2Ru5
Alex-ID
agm005170130
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
146.70
ų
晶胞参数 a
4.1182
Å
晶胞参数 b
4.1182
Å
晶胞参数 c
8.6503
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
PaTaAs2Ru5
Pa
1.00 · 11.1%
Ta
1.00 · 11.1%
As
2.00 · 22.2%
Ru
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0646
eV/atom
形成能
-0.4394
eV/atom
校正后总能量
-80.9842
eV
原始总能量
-80.9842
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
7.9276
总磁矩
0.0084
μB

其他信息

原型 ID

ABC2D5_202_spg123

分解产物

Pa4As6Ru7 Ta3Ru5 Pa(As2Ru3)2 Ru

计算时间

2023-01-06 15:04:29.785994

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: agm005170130).

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 agm005170130
data_agm005170130
_cell_length_a     4.11818
_cell_length_b     4.11818
_cell_length_c     8.65027
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.70359
_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
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.14332 1.00000
  As2 As 0.50000 0.50000 0.85668 1.00000
  Ru1 Ru 0.00000 0.50000 0.28461 1.00000
  Ru2 Ru 0.50000 0.00000 0.28461 1.00000
  Ru3 Ru 0.00000 0.50000 0.71539 1.00000
  Ru4 Ru 0.50000 0.00000 0.71539 1.00000
  Ru5 Ru 0.50000 0.50000 0.50000 1.00000
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