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Ac3Rh4Pb7

Alexandria ALEX

Alex-ID: agm005705533 · 空间群: C2/m (#12)

基础信息

化学式
Ac3Rh4Pb7
Alex-ID
agm005705533
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
365.78
ų
晶胞参数 a
4.7168
Å
晶胞参数 b
9.0773
Å
晶胞参数 c
9.7266
Å
α 角
67.11
°
β 角
75.97
°
γ 角
74.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ac3Rh4Pb7
Ac
3.00 · 21.4%
Rh
4.00 · 28.6%
Pb
7.00 · 50.0%

能量与稳定性

凸包上方能量
0.0384
eV/atom
形成能
-0.4040
eV/atom
校正后总能量
-73.3457
eV
原始总能量
-73.3457
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
9.1144
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Ac3Rh4Pb13 AcRhPb AcRh2Pb

计算时间

2023-06-29 17:59:20.653255

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: agm005705533).

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 agm005705533
data_agm005705533
_cell_length_a     4.71681
_cell_length_b     9.07731
_cell_length_c     9.72657
_cell_angle_alpha  67.11229
_cell_angle_beta   75.96759
_cell_angle_gamma  74.94100
_cell_volume       365.77781
_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 0.31558 0.16929 0.19955 1.00000
  Ac2 Ac 0.68442 0.83071 0.80045 1.00000
  Ac3 Ac 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.66555 0.45240 0.21650 1.00000
  Rh2 Rh 0.33445 0.54760 0.78350 1.00000
  Rh3 Rh 0.88347 0.87911 0.35396 1.00000
  Rh4 Rh 0.11653 0.12089 0.64604 1.00000
  Pb1 Pb 0.31493 0.83180 0.53833 1.00000
  Pb2 Pb 0.49582 0.23715 0.77121 1.00000
  Pb3 Pb 0.83238 0.40513 0.93011 1.00000
  Pb4 Pb 0.68507 0.16820 0.46167 1.00000
  Pb5 Pb 0.16762 0.59487 0.06989 1.00000
  Pb6 Pb 0.00000 0.00000 0.00000 1.00000
  Pb7 Pb 0.50418 0.76285 0.22879 1.00000
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