CsPd(CO3)2

Alexandria ALEX

Alex-ID: agm016563978 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

CsPd(CO3)2

Alex-ID

agm016563978

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

361.12

Å³

晶胞参数 a

6.3721

晶胞参数 b

7.7867

晶胞参数 c

7.8435

α 角

94.50

β 角

104.12

γ 角

104.62

组成

元素组成（原子分数）

组成信息

化学式

CsPd(CO3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0497

eV/atom

形成能

-1.5857

eV/atom

校正后总能量

-140.2073

原始总能量

-131.7799

电子结构

间接带隙

0.0000

直接带隙

0.0019

费米能级态密度

10.9294

总磁矩

-0.0007

μB

其他信息

原型 ID

ABC2D6_429_spg15

分解产物

Cs(PdO2)4 Cs2Pd(CO3)2 CO2

计算时间

2025-01-13 07:44:42

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: agm016563978).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm016563978
data_agm016563978
_cell_length_a     6.37209
_cell_length_b     7.78672
_cell_length_c     7.84347
_cell_angle_alpha  94.49753
_cell_angle_beta   104.11855
_cell_angle_gamma  104.61680
_cell_volume       361.11814
_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 0.75221 0.16581 0.83509 1.00000
  Cs2 Cs 0.24779 0.83419 0.16491 1.00000
  Pd1 Pd 0.75128 0.58723 0.41530 1.00000
  Pd2 Pd 0.24872 0.41277 0.58470 1.00000
  C1 C 0.17875 0.74010 0.67935 1.00000
  C2 C 0.32201 0.32291 0.25943 1.00000
  C3 C 0.82125 0.25990 0.32065 1.00000
  C4 C 0.67799 0.67709 0.74057 1.00000
  O1 O 0.76519 0.76589 0.89163 1.00000
  O2 O 0.73363 0.10851 0.23029 1.00000
  O3 O 0.23481 0.23411 0.10837 1.00000
  O4 O 0.26637 0.89149 0.76971 1.00000
  O5 O 0.68349 0.75254 0.59562 1.00000
  O6 O 0.81887 0.40781 0.24861 1.00000
  O7 O 0.31651 0.24746 0.40438 1.00000
  O8 O 0.18113 0.59219 0.75139 1.00000
  O9 O 0.57918 0.50172 0.71972 1.00000
  O10 O 0.91732 0.27805 0.49429 1.00000
  O11 O 0.42082 0.49828 0.28028 1.00000
  O12 O 0.08268 0.72195 0.50571 1.00000

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