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Cs2ThPdO4

Alexandria ALEX

Alex-ID: agm004765151 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
Cs2ThPdO4
Alex-ID
agm004765151
元素数
4
位点数
16
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
391.45
ų
晶胞参数 a
7.1063
Å
晶胞参数 b
7.2181
Å
晶胞参数 c
7.6314
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
Cs2ThPdO4
Cs
4.00 · 25.0%
Th
2.00 · 12.5%
Pd
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2565
eV/atom
形成能
-2.1448
eV/atom
校正后总能量
-102.6382
eV
原始总能量
-97.0198
eV

电子结构

间接带隙
1.4110
eV
直接带隙
1.5209
eV
费米能级态密度
-0.0004
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_756_spg31

分解产物

Cs2ThO3 Cs4(PdO2)3 ThO2 Pd

计算时间

2022-07-19 01:30:55.816641

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: agm004765151).

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 agm004765151
data_agm004765151
_cell_length_a     7.10634
_cell_length_b     7.21813
_cell_length_c     7.63138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.44764
_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
  Cs1 Cs 0.60126 0.42537 0.25644 1.00000
  Cs2 Cs 0.60126 0.42537 0.74356 1.00000
  Cs3 Cs 0.10126 0.57463 0.75644 1.00000
  Cs4 Cs 0.10126 0.57463 0.24356 1.00000
  Th1 Th 0.93445 0.01077 0.50000 1.00000
  Th2 Th 0.43445 0.98923 0.00000 1.00000
  Pd1 Pd 0.47553 0.81530 0.50000 1.00000
  Pd2 Pd 0.97553 0.18470 0.00000 1.00000
  O1 O 0.26397 0.25116 0.00000 1.00000
  O2 O 0.76397 0.74884 0.50000 1.00000
  O3 O 0.19462 0.86284 0.50000 1.00000
  O4 O 0.69462 0.13716 0.00000 1.00000
  O5 O 0.46442 0.80836 0.77101 1.00000
  O6 O 0.96442 0.19164 0.27101 1.00000
  O7 O 0.96442 0.19164 0.72899 1.00000
  O8 O 0.46442 0.80836 0.22899 1.00000
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