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RbLa(PPd2)2

Alexandria ALEX

Alex-ID: agm004773005 · 空间群: P4/mmm (#123)

基础信息

化学式
RbLa(PPd2)2
Alex-ID
agm004773005
元素数
4
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
191.79
ų
晶胞参数 a
4.2233
Å
晶胞参数 b
4.2233
Å
晶胞参数 c
10.7525
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
RbLa(PPd2)2
Rb
1.00 · 12.5%
La
1.00 · 12.5%
P
2.00 · 25.0%
Pd
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1641
eV/atom
形成能
-0.5886
eV/atom
校正后总能量
-42.1945
eV
原始总能量
-42.1945
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
3.8497
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_341_spg123

分解产物

LaPPd Rb2P2Pd3 La2(P2Pd7)3 Rb

计算时间

2022-07-19 05:04:44.023872

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: agm004773005).

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 agm004773005
data_agm004773005
_cell_length_a     4.22332
_cell_length_b     4.22332
_cell_length_c     10.75249
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.78567
_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
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.29677 1.00000
  P2 P 0.50000 0.50000 0.70323 1.00000
  Pd1 Pd 0.00000 0.50000 0.20157 1.00000
  Pd2 Pd 0.50000 0.00000 0.79843 1.00000
  Pd3 Pd 0.50000 0.00000 0.20157 1.00000
  Pd4 Pd 0.00000 0.50000 0.79843 1.00000
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