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Ac3Rh6Pb5

Alexandria ALEX

Alex-ID: agm017938262 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ac3Rh6Pb5
Alex-ID
agm017938262
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
329.61
ų
晶胞参数 a
8.7789
Å
晶胞参数 b
8.7789
Å
晶胞参数 c
10.1423
Å
α 角
54.72
°
β 角
125.28
°
γ 角
148.17
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Rh6Pb5
Ac
3.00 · 21.4%
Rh
6.00 · 42.9%
Pb
5.00 · 35.7%

能量与稳定性

凸包上方能量
0.0227
eV/atom
形成能
-0.4354
eV/atom
校正后总能量
-81.0715
eV
原始总能量
-81.0715
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
10.1455
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5C6_4_spg71

分解产物

Ac(Rh2Pb3)2 Ac3Rh4Pb13 AcRh2Pb

计算时间

2025-03-13 00:06:36

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: agm017938262).

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 agm017938262
data_agm017938262
_cell_length_a     8.77886
_cell_length_b     8.77886
_cell_length_c     10.14226
_cell_angle_alpha  54.72063
_cell_angle_beta   125.27937
_cell_angle_gamma  148.17062
_cell_volume       329.60671
_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
  Ac1 Ac 0.00000 0.00000 0.50000 1.00000
  Ac2 Ac 0.31850 0.68150 0.81848 1.00000
  Ac3 Ac 0.68150 0.31850 0.18152 1.00000
  Rh1 Rh 0.49991 0.50009 0.81308 1.00000
  Rh2 Rh 0.50009 0.49991 0.18692 1.00000
  Rh3 Rh 0.11099 0.88901 0.34175 1.00000
  Rh4 Rh 0.88901 0.11099 0.65825 1.00000
  Rh5 Rh 0.11103 0.88897 0.88023 1.00000
  Rh6 Rh 0.88897 0.11103 0.11977 1.00000
  Pb1 Pb 0.32473 0.67527 0.48428 1.00000
  Pb2 Pb 0.67527 0.32473 0.51572 1.00000
  Pb3 Pb 0.32475 0.67525 0.16514 1.00000
  Pb4 Pb 0.67525 0.32475 0.83486 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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