Cr2Cd(P2O7)2

Alexandria ALEX

Alex-ID: agm020046097 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cr2Cd(P2O7)2

Alex-ID

agm020046097

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

256.90

Å³

晶胞参数 a

4.8523

晶胞参数 b

6.9935

晶胞参数 c

7.9042

α 角

90.47

β 角

92.17

γ 角

106.54

组成

元素组成（原子分数）

组成信息

化学式

Cr2Cd(P2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.5344

eV/atom

校正后总能量

-164.4474

原始总能量

-150.5893

电子结构

间接带隙

2.5671

直接带隙

2.7260

费米能级态密度

0.0000

总磁矩

5.9995

μB

其他信息

原型 ID

AB2C4D14_12_spg2

分解产物

Cr2Cd(P2O7)2

计算时间

2025-01-06 08:42:14

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: agm020046097).

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 agm020046097
data_agm020046097
_cell_length_a     4.85233
_cell_length_b     6.99352
_cell_length_c     7.90425
_cell_angle_alpha  90.46769
_cell_angle_beta   92.16936
_cell_angle_gamma  106.53903
_cell_volume       256.89748
_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
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  P1 P 0.03219 0.62323 0.25401 1.00000
  P2 P 0.96781 0.37677 0.74599 1.00000
  P3 P 0.61506 0.22123 0.20872 1.00000
  P4 P 0.38494 0.77877 0.79128 1.00000
  O1 O 0.79839 0.44330 0.15923 1.00000
  O2 O 0.20161 0.55670 0.84077 1.00000
  O3 O 0.50836 0.23468 0.39060 1.00000
  O4 O 0.49164 0.76532 0.60940 1.00000
  O5 O 0.29658 0.55754 0.29798 1.00000
  O6 O 0.70342 0.44246 0.70202 1.00000
  O7 O 0.88266 0.67462 0.41475 1.00000
  O8 O 0.17755 0.91240 0.78387 1.00000
  O9 O 0.82245 0.08760 0.21613 1.00000
  O10 O 0.90012 0.20325 0.86294 1.00000
  O11 O 0.09988 0.79675 0.13706 1.00000
  O12 O 0.61642 0.82728 0.92961 1.00000
  O13 O 0.38358 0.17272 0.07039 1.00000
  O14 O 0.11734 0.32538 0.58525 1.00000

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