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CeP3Rh

Alexandria ALEX

Alex-ID: agm003728186 · 空间群: Pbcm (#57)

基础信息

化学式
CeP3Rh
Alex-ID
agm003728186
元素数
3
位点数
20
空间群
Pbcm (#57)
晶系
orthorhombic
体积
351.82
ų
晶胞参数 a
5.5286
Å
晶胞参数 b
5.4247
Å
晶胞参数 c
11.7309
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
CeP3Rh
Ce
4.00 · 20.0%
P
12.00 · 60.0%
Rh
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1746
eV/atom
形成能
-0.8121
eV/atom
校正后总能量
-134.3011
eV
原始总能量
-134.3011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
14.1336
总磁矩
0.0001
μB

其他信息

原型 ID

ABC3_352_spg57

分解产物

P2Rh CeP

计算时间

2022-04-16 15:36:20.000232

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: agm003728186).

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 agm003728186
data_agm003728186
_cell_length_a     5.52864
_cell_length_b     5.42470
_cell_length_c     11.73092
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.82451
_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 0.75000 0.49646 0.69122 1.00000
  Ce2 Ce 0.25000 0.50354 0.30878 1.00000
  Ce3 Ce 0.75000 0.99646 0.30878 1.00000
  Ce4 Ce 0.25000 0.00354 0.69122 1.00000
  P1 P 0.00000 0.25000 0.49860 1.00000
  P2 P 0.50000 0.75000 0.50140 1.00000
  P3 P 0.00000 0.75000 0.50140 1.00000
  P4 P 0.50000 0.25000 0.49860 1.00000
  P5 P 0.25000 0.12201 0.92890 1.00000
  P6 P 0.75000 0.87799 0.07110 1.00000
  P7 P 0.25000 0.62201 0.07110 1.00000
  P8 P 0.75000 0.37799 0.92890 1.00000
  P9 P 0.25000 0.49393 0.77965 1.00000
  P10 P 0.75000 0.50607 0.22035 1.00000
  P11 P 0.25000 0.99393 0.22035 1.00000
  P12 P 0.75000 0.00607 0.77965 1.00000
  Rh1 Rh 0.50000 0.25000 0.08184 1.00000
  Rh2 Rh 0.00000 0.75000 0.91816 1.00000
  Rh3 Rh 0.50000 0.75000 0.91816 1.00000
  Rh4 Rh 0.00000 0.25000 0.08184 1.00000
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