Cs13Zr2(Sn3Sb5)2

Alexandria ALEX

Alex-ID: agm009688718 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs13Zr2(Sn3Sb5)2

Alex-ID

agm009688718

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

1,444.83

Å³

晶胞参数 a

10.4675

晶胞参数 b

10.6489

晶胞参数 c

14.4720

α 角

76.51

β 角

80.23

γ 角

67.64

组成

元素组成（原子分数）

组成信息

化学式

Cs13Zr2(Sn3Sb5)2

13.00 · 41.9%

2.00 · 6.5%

6.00 · 19.4%

10.00 · 32.3%

能量与稳定性

凸包上方能量

0.0280

eV/atom

形成能

-0.4132

eV/atom

校正后总能量

-106.2813

原始总能量

-106.2813

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.4446

总磁矩

0.0000

μB

其他信息

原型 ID

A2B6C10D13_0_spg2

分解产物

ZrSn2 CsSn CsSb ZrSb

计算时间

2024-08-18 18:35:54.439002

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: agm009688718).

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 agm009688718
data_agm009688718
_cell_length_a     10.46745
_cell_length_b     10.64895
_cell_length_c     14.47203
_cell_angle_alpha  76.51393
_cell_angle_beta   80.23441
_cell_angle_gamma  67.63828
_cell_volume       1444.83365
_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 0.15421 0.47907 0.62889 1.00000
  Cs2 Cs 0.84579 0.52093 0.37111 1.00000
  Cs3 Cs 0.40952 0.14032 0.11855 1.00000
  Cs4 Cs 0.59048 0.85968 0.88145 1.00000
  Cs5 Cs 0.20309 0.86681 0.57171 1.00000
  Cs6 Cs 0.79691 0.13319 0.42829 1.00000
  Cs7 Cs 0.30010 0.22539 0.41078 1.00000
  Cs8 Cs 0.69990 0.77461 0.58922 1.00000
  Cs9 Cs 0.50000 0.50000 0.00000 1.00000
  Cs10 Cs 0.08430 0.67664 0.90688 1.00000
  Cs11 Cs 0.91570 0.32336 0.09312 1.00000
  Cs12 Cs 0.14690 0.13242 0.84545 1.00000
  Cs13 Cs 0.85310 0.86758 0.15455 1.00000
  Zr1 Zr 0.25464 0.62431 0.24840 1.00000
  Zr2 Zr 0.74536 0.37569 0.75160 1.00000
  Sn1 Sn 0.16373 0.96104 0.28265 1.00000
  Sn2 Sn 0.83627 0.03896 0.71735 1.00000
  Sn3 Sn 0.58460 0.42064 0.58030 1.00000
  Sn4 Sn 0.41540 0.57936 0.41970 1.00000
  Sn5 Sn 0.45732 0.28119 0.82673 1.00000
  Sn6 Sn 0.54268 0.71881 0.17327 1.00000
  Sb1 Sb 0.44703 0.56838 0.74230 1.00000
  Sb2 Sb 0.55297 0.43162 0.25770 1.00000
  Sb3 Sb 0.25747 0.85481 0.09730 1.00000
  Sb4 Sb 0.74253 0.14519 0.90270 1.00000
  Sb5 Sb 0.96613 0.23340 0.61467 1.00000
  Sb6 Sb 0.03387 0.76660 0.38533 1.00000
  Sb7 Sb 0.53025 0.15832 0.64933 1.00000
  Sb8 Sb 0.46975 0.84168 0.35067 1.00000
  Sb9 Sb 0.14051 0.48307 0.17049 1.00000
  Sb10 Sb 0.85949 0.51693 0.82951 1.00000

获取直接链接