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RbAc2PdO5

Alexandria ALEX

Alex-ID: agm005145356 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
RbAc2PdO5
Alex-ID
agm005145356
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
322.87
ų
晶胞参数 a
7.2219
Å
晶胞参数 b
7.2219
Å
晶胞参数 c
8.0250
Å
α 角
116.74
°
β 角
116.74
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbAc2PdO5
Rb
2.00 · 11.1%
Ac
4.00 · 22.2%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.1765
eV/atom
形成能
-2.4625
eV/atom
校正后总能量
-122.6623
eV
原始总能量
-115.6394
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
11.5605
总磁矩
2.0604
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

AcO2 Rb4(PdO2)3 Ac2Pd2O5 Ac2O3

计算时间

2023-01-17 15:17:16.127112

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: agm005145356).

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 agm005145356
data_agm005145356
_cell_length_a     7.22187
_cell_length_b     7.22187
_cell_length_c     8.02497
_cell_angle_alpha  116.74127
_cell_angle_beta   116.74127
_cell_angle_gamma  90.00000
_cell_volume       322.86849
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  Ac1 Ac 0.17988 0.32012 0.00000 1.00000
  Ac2 Ac 0.67988 0.17988 1.00000 1.00000
  Ac3 Ac 0.32012 0.82012 0.00000 1.00000
  Ac4 Ac 0.82012 0.67988 0.00000 1.00000
  Pd1 Pd 0.25000 0.75000 0.50000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
  O1 O 0.99491 0.49491 0.24430 1.00000
  O2 O 0.75061 0.25061 0.75570 1.00000
  O3 O 0.00509 0.50509 0.75570 1.00000
  O4 O 0.25061 0.00509 0.75570 1.00000
  O5 O 0.50509 0.75061 0.75570 1.00000
  O6 O 0.74939 0.99491 0.24430 1.00000
  O7 O 0.49491 0.24939 0.24430 1.00000
  O8 O 0.24939 0.74939 0.24430 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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