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Ca4Rh6Pb19

Alexandria ALEX

Alex-ID: agm005272829 · 空间群: I23 (#197)

Alexandria Database API

基础信息

化学式
Ca4Rh6Pb19
Alex-ID
agm005272829
元素数
3
位点数
29
空间群
I23 (#197)
晶系
cubic
体积
839.67
ų
晶胞参数 a
10.2938
Å
晶胞参数 b
10.2938
Å
晶胞参数 c
10.2938
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ca4Rh6Pb19
Ca
4.00 · 13.8%
Rh
6.00 · 20.7%
Pb
19.00 · 65.5%

能量与稳定性

凸包上方能量
0.2338
eV/atom
形成能
-0.0155
eV/atom
校正后总能量
-123.0243
eV
原始总能量
-123.0243
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0472
eV
费米能级态密度
22.6442
总磁矩
0.0000
μB

其他信息

原型 ID

A4B6C19_1_spg197

分解产物

RhPb4 Ca3Rh4Pb13 Ca(Rh2Pb3)2

计算时间

2023-05-12 11:36:58.849283

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: agm005272829).

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 agm005272829
data_agm005272829
_cell_length_a     10.29382
_cell_length_b     10.29382
_cell_length_c     10.29382
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       839.66805
_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
  Ca1 Ca 0.66400 0.66400 0.66400 1.00000
  Ca2 Ca 0.00000 0.00000 0.33600 1.00000
  Ca3 Ca 0.33600 0.00000 0.00000 1.00000
  Ca4 Ca 0.00000 0.33600 0.00000 1.00000
  Rh1 Rh 0.88102 0.50000 0.38102 1.00000
  Rh2 Rh 0.11898 0.50000 0.61898 1.00000
  Rh3 Rh 0.50000 0.38102 0.88102 1.00000
  Rh4 Rh 0.50000 0.61898 0.11898 1.00000
  Rh5 Rh 0.38102 0.88102 0.50000 1.00000
  Rh6 Rh 0.61898 0.11898 0.50000 1.00000
  Pb1 Pb 0.69580 0.00000 0.69580 1.00000
  Pb2 Pb 0.30420 0.00000 0.30420 1.00000
  Pb3 Pb 0.00000 0.69580 0.69580 1.00000
  Pb4 Pb 0.00000 0.30420 0.30420 1.00000
  Pb5 Pb 0.69580 0.69580 0.00000 1.00000
  Pb6 Pb 0.30420 0.30420 0.00000 1.00000
  Pb7 Pb 0.00000 0.00000 0.00000 1.00000
  Pb8 Pb 0.61106 0.33542 0.38693 1.00000
  Pb9 Pb 0.94849 0.22413 0.61307 1.00000
  Pb10 Pb 0.38894 0.77587 0.72437 1.00000
  Pb11 Pb 0.33542 0.38693 0.61106 1.00000
  Pb12 Pb 0.05151 0.66458 0.27563 1.00000
  Pb13 Pb 0.22413 0.61307 0.94849 1.00000
  Pb14 Pb 0.77587 0.72437 0.38894 1.00000
  Pb15 Pb 0.66458 0.27563 0.05151 1.00000
  Pb16 Pb 0.38693 0.61106 0.33542 1.00000
  Pb17 Pb 0.72437 0.38894 0.77587 1.00000
  Pb18 Pb 0.27563 0.05151 0.66458 1.00000
  Pb19 Pb 0.61307 0.94849 0.22413 1.00000
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