KSm(CdBr4)2

Alexandria ALEX

Alex-ID: agm004907403 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

KSm(CdBr4)2

Alex-ID

agm004907403

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

406.62

Å³

晶胞参数 a

7.0133

晶胞参数 b

6.6114

晶胞参数 c

8.7704

α 角

89.61

β 角

89.72

γ 角

89.35

组成

元素组成（原子分数）

组成信息

化学式

KSm(CdBr4)2

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.0788

eV/atom

形成能

-1.2784

eV/atom

校正后总能量

-36.3961

原始总能量

-36.3961

电子结构

间接带隙

2.3311

直接带隙

2.3540

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

KSm2Br7 K2SmBr5 CdBr2

计算时间

2023-01-08 20:40:09.122102

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: agm004907403).

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

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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 agm004907403
data_agm004907403
_cell_length_a     7.01333
_cell_length_b     6.61143
_cell_length_c     8.77035
_cell_angle_alpha  89.60653
_cell_angle_beta   89.71883
_cell_angle_gamma  89.34779
_cell_volume       406.62416
_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
  K1 K 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.49875 0.49796 0.74624 1.00000
  Cd2 Cd 0.50125 0.50204 0.25376 1.00000
  Br1 Br 0.16878 0.74448 0.22615 1.00000
  Br2 Br 0.66070 0.73547 0.00022 1.00000
  Br3 Br 0.82953 0.25322 0.22511 1.00000
  Br4 Br 0.83122 0.25552 0.77385 1.00000
  Br5 Br 0.33930 0.26453 0.99978 1.00000
  Br6 Br 0.17047 0.74678 0.77489 1.00000
  Br7 Br 0.62230 0.73287 0.50017 1.00000
  Br8 Br 0.37770 0.26713 0.49983 1.00000

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