Cs5Al2Sb5

Alexandria ALEX

Alex-ID: agm003374567 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs5Al2Sb5

Alex-ID

agm003374567

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

533.69

Å³

晶胞参数 a

4.5665

晶胞参数 b

9.7844

晶胞参数 c

12.2848

α 角

89.22

β 角

90.00

γ 角

103.49

组成

元素组成（原子分数）

组成信息

化学式

Cs5Al2Sb5

5.00 · 41.7%

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.1342

eV/atom

形成能

-0.2893

eV/atom

校正后总能量

-35.8569

原始总能量

-35.8569

电子结构

间接带隙

0.0000

直接带隙

0.0626

费米能级态密度

4.9626

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_25_spg12

分解产物

Cs3AlSb2 Cs3Al3Sb4 CsSb

计算时间

2022-02-08 15:26:39.784243

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: agm003374567).

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 agm003374567
data_agm003374567
_cell_length_a     4.56650
_cell_length_b     9.78441
_cell_length_c     12.28482
_cell_angle_alpha  89.22022
_cell_angle_beta   90.00000
_cell_angle_gamma  103.49474
_cell_volume       533.68599
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.65635 0.31269 0.08605 1.00000
  Cs3 Cs 0.80692 0.61383 0.35236 1.00000
  Cs4 Cs 0.19308 0.38617 0.64764 1.00000
  Cs5 Cs 0.34365 0.68731 0.91395 1.00000
  Al1 Al 0.97616 0.95232 0.76848 1.00000
  Al2 Al 0.02384 0.04768 0.23152 1.00000
  Sb1 Sb 0.14121 0.28242 0.33796 1.00000
  Sb2 Sb 0.55453 0.10905 0.81895 1.00000
  Sb3 Sb 0.44547 0.89095 0.18105 1.00000
  Sb4 Sb 0.85879 0.71758 0.66204 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000

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