CsCdH2Se2IO6

Alexandria ALEX

Alex-ID: agm006331561 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

CsCdH2Se2IO6

Alex-ID

agm006331561

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

541.57

Å³

晶胞参数 a

6.8536

晶胞参数 b

7.0761

晶胞参数 c

11.4481

α 角

77.28

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

CsCdH2Se2IO6

2.00 · 7.7%

4.00 · 15.4%

2.00 · 7.7%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.3894

eV/atom

校正后总能量

-129.2037

原始总能量

-120.7762

电子结构

间接带隙

3.2578

直接带隙

3.2903

费米能级态密度

0.0000

总磁矩

0.1153

μB

其他信息

原型 ID

ABCD2E2F6_3_spg13

分解产物

CsCdH2Se2IO6

计算时间

2024-07-21 10:27:22.716648

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: agm006331561).

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 agm006331561
data_agm006331561
_cell_length_a     6.85358
_cell_length_b     7.07605
_cell_length_c     11.44809
_cell_angle_alpha  77.28290
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       541.57093
_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 0.83053 0.50000 0.75000 1.00000
  Cs2 Cs 0.16947 0.50000 0.25000 1.00000
  Cd1 Cd 0.43451 0.00000 0.75000 1.00000
  Cd2 Cd 0.56549 0.00000 0.25000 1.00000
  H1 H 0.35713 0.55709 0.91500 1.00000
  H2 H 0.35713 0.44291 0.58500 1.00000
  H3 H 0.64287 0.55709 0.41500 1.00000
  H4 H 0.64287 0.44291 0.08500 1.00000
  Se1 Se 0.34025 0.21765 0.98455 1.00000
  Se2 Se 0.34025 0.78235 0.51545 1.00000
  Se3 Se 0.65975 0.21765 0.48455 1.00000
  Se4 Se 0.65975 0.78235 0.01545 1.00000
  I1 I 0.02628 0.00000 0.75000 1.00000
  I2 I 0.97372 0.00000 0.25000 1.00000
  O1 O 0.24850 0.45783 0.92335 1.00000
  O2 O 0.51966 0.18862 0.88630 1.00000
  O3 O 0.53053 0.73495 0.89531 1.00000
  O4 O 0.53053 0.26505 0.60469 1.00000
  O5 O 0.51966 0.81138 0.61370 1.00000
  O6 O 0.24850 0.54217 0.57665 1.00000
  O7 O 0.75150 0.45783 0.42335 1.00000
  O8 O 0.48034 0.18862 0.38630 1.00000
  O9 O 0.46947 0.73495 0.39531 1.00000
  O10 O 0.46947 0.26505 0.10469 1.00000
  O11 O 0.48034 0.81138 0.11370 1.00000
  O12 O 0.75150 0.54217 0.07665 1.00000

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