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Ce8As11Rh18

Alexandria ALEX

Alex-ID: agm008290077 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Ce8As11Rh18
Alex-ID
agm008290077
元素数
3
位点数
74
空间群
P-6m2 (#187)
晶系
hexagonal
体积
1,352.43
ų
晶胞参数 a
19.8202
Å
晶胞参数 b
19.8202
Å
晶胞参数 c
3.9753
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce8As11Rh18
Ce
16.00 · 21.6%
As
22.00 · 29.7%
Rh
36.00 · 48.6%

能量与稳定性

凸包上方能量
0.0132
eV/atom
形成能
-0.9171
eV/atom
校正后总能量
-529.7460
eV
原始总能量
-529.7460
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0145
eV
费米能级态密度
68.5562
总磁矩
4.3461
μB

其他信息

原型 ID

A8B11C18_0_spg187

分解产物

CeAsRh Ce4AsRh12 Ce7As12Rh17

计算时间

2024-11-03 15:03:59.232690

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: agm008290077).

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 agm008290077
data_agm008290077
_cell_length_a     19.82018
_cell_length_b     19.82018
_cell_length_c     3.97528
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1352.42527
_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
  Ce1 Ce 0.94568 0.47284 0.50000 1.00000
  Ce2 Ce 0.52716 0.47284 0.50000 1.00000
  Ce3 Ce 0.52716 0.05432 0.50000 1.00000
  Ce4 Ce 0.52536 0.26268 0.50000 1.00000
  Ce5 Ce 0.73732 0.26268 0.50000 1.00000
  Ce6 Ce 0.73732 0.47464 0.50000 1.00000
  Ce7 Ce 0.54692 0.77346 0.00000 1.00000
  Ce8 Ce 0.22654 0.77346 0.00000 1.00000
  Ce9 Ce 0.22654 0.45308 0.00000 1.00000
  Ce10 Ce 0.78751 0.99889 0.00000 1.00000
  Ce11 Ce 0.00111 0.78862 0.00000 1.00000
  Ce12 Ce 0.78751 0.78862 0.00000 1.00000
  Ce13 Ce 0.21138 0.21249 0.00000 1.00000
  Ce14 Ce 0.00111 0.21249 0.00000 1.00000
  Ce15 Ce 0.21138 0.99889 0.00000 1.00000
  Ce16 Ce 0.00000 0.00000 0.00000 1.00000
  As1 As 0.66667 0.33333 0.00000 1.00000
  As2 As 0.28541 0.14270 0.50000 1.00000
  As3 As 0.85730 0.14270 0.50000 1.00000
  As4 As 0.85730 0.71459 0.50000 1.00000
  As5 As 0.66983 0.12183 0.00000 1.00000
  As6 As 0.87817 0.54800 0.00000 1.00000
  As7 As 0.66983 0.54800 0.00000 1.00000
  As8 As 0.45200 0.33017 0.00000 1.00000
  As9 As 0.87817 0.33017 0.00000 1.00000
  As10 As 0.45200 0.12183 0.00000 1.00000
  As11 As 0.07944 0.53972 0.00000 1.00000
  As12 As 0.46028 0.53972 0.00000 1.00000
  As13 As 0.46028 0.92056 0.00000 1.00000
  As14 As 0.28373 0.35395 0.50000 1.00000
  As15 As 0.64605 0.92978 0.50000 1.00000
  As16 As 0.28373 0.92978 0.50000 1.00000
  As17 As 0.07022 0.71627 0.50000 1.00000
  As18 As 0.64605 0.71627 0.50000 1.00000
  As19 As 0.07022 0.35395 0.50000 1.00000
  As20 As 0.85840 0.92920 0.50000 1.00000
  As21 As 0.07080 0.92920 0.50000 1.00000
  As22 As 0.07080 0.14160 0.50000 1.00000
  Rh1 Rh 0.42600 0.71300 0.50000 1.00000
  Rh2 Rh 0.28700 0.71300 0.50000 1.00000
  Rh3 Rh 0.28700 0.57400 0.50000 1.00000
  Rh4 Rh 0.71135 0.07903 0.50000 1.00000
  Rh5 Rh 0.92097 0.63232 0.50000 1.00000
  Rh6 Rh 0.71135 0.63232 0.50000 1.00000
  Rh7 Rh 0.36768 0.28865 0.50000 1.00000
  Rh8 Rh 0.92097 0.28865 0.50000 1.00000
  Rh9 Rh 0.36768 0.07903 0.50000 1.00000
  Rh10 Rh 0.36911 0.39222 0.00000 1.00000
  Rh11 Rh 0.60778 0.97689 0.00000 1.00000
  Rh12 Rh 0.36911 0.97689 0.00000 1.00000
  Rh13 Rh 0.02311 0.63089 0.00000 1.00000
  Rh14 Rh 0.60778 0.63089 0.00000 1.00000
  Rh15 Rh 0.02311 0.39222 0.00000 1.00000
  Rh16 Rh 0.36882 0.18441 0.00000 1.00000
  Rh17 Rh 0.81559 0.18441 0.00000 1.00000
  Rh18 Rh 0.81559 0.63118 0.00000 1.00000
  Rh19 Rh 0.81213 0.40607 0.00000 1.00000
  Rh20 Rh 0.59393 0.40607 0.00000 1.00000
  Rh21 Rh 0.59393 0.18787 0.00000 1.00000
  Rh22 Rh 0.14604 0.07302 0.50000 1.00000
  Rh23 Rh 0.92698 0.07302 0.50000 1.00000
  Rh24 Rh 0.92698 0.85396 0.50000 1.00000
  Rh25 Rh 0.36465 0.49423 0.50000 1.00000
  Rh26 Rh 0.50577 0.87041 0.50000 1.00000
  Rh27 Rh 0.36465 0.87041 0.50000 1.00000
  Rh28 Rh 0.12959 0.63535 0.50000 1.00000
  Rh29 Rh 0.50577 0.63535 0.50000 1.00000
  Rh30 Rh 0.12959 0.49423 0.50000 1.00000
  Rh31 Rh 0.21669 0.60835 0.00000 1.00000
  Rh32 Rh 0.39165 0.60835 0.00000 1.00000
  Rh33 Rh 0.39165 0.78331 0.00000 1.00000
  Rh34 Rh 0.71366 0.85683 0.50000 1.00000
  Rh35 Rh 0.14317 0.85683 0.50000 1.00000
  Rh36 Rh 0.14317 0.28634 0.50000 1.00000
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