Cs2SmTa6(Cl5O)3

Alexandria ALEX

Alex-ID: agm010880438 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式

Cs2SmTa6(Cl5O)3

Alex-ID

agm010880438

元素数

位点数

空间群

P-31c (#163)

晶系

trigonal

体积

1,334.24

Å³

晶胞参数 a

9.2250

晶胞参数 b

9.2250

晶胞参数 c

18.1038

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Cs2SmTa6(Cl5O)3

4.00 · 7.4%

2.00 · 3.7%

12.00 · 22.2%

30.00 · 55.6%

6.00 · 11.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.1819

eV/atom

校正后总能量

-340.2920

原始总能量

-336.0782

电子结构

间接带隙

1.3459

直接带隙

1.3674

费米能级态密度

-0.0129

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6E15_0_spg15

分解产物

Cs2SmTa6(Cl5O)3

计算时间

2024-10-01 13:27:01.222375

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: agm010880438).

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 agm010880438
data_agm010880438
_cell_length_a     9.22502
_cell_length_b     9.22502
_cell_length_c     18.10376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1334.24156
_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 0.33333 0.66667 0.96305 1.00000
  Cs2 Cs 0.66667 0.33333 0.03695 1.00000
  Cs3 Cs 0.33333 0.66667 0.53695 1.00000
  Cs4 Cs 0.66667 0.33333 0.46305 1.00000
  Sm1 Sm 0.33333 0.66667 0.25000 1.00000
  Sm2 Sm 0.66667 0.33333 0.75000 1.00000
  Ta1 Ta 0.80665 0.82111 0.18611 1.00000
  Ta2 Ta 0.01447 0.19335 0.18611 1.00000
  Ta3 Ta 0.19335 0.01447 0.68611 1.00000
  Ta4 Ta 0.01447 0.82111 0.31389 1.00000
  Ta5 Ta 0.98553 0.17889 0.68611 1.00000
  Ta6 Ta 0.82111 0.80665 0.68611 1.00000
  Ta7 Ta 0.80665 0.98553 0.31389 1.00000
  Ta8 Ta 0.17889 0.98553 0.18611 1.00000
  Ta9 Ta 0.98553 0.80665 0.81389 1.00000
  Ta10 Ta 0.17889 0.19335 0.31389 1.00000
  Ta11 Ta 0.19335 0.17889 0.81389 1.00000
  Ta12 Ta 0.82111 0.01447 0.81389 1.00000
  Cl1 Cl 0.46757 0.39603 0.87885 1.00000
  Cl2 Cl 0.60397 0.53243 0.62115 1.00000
  Cl3 Cl 0.79726 0.01560 0.09349 1.00000
  Cl4 Cl 0.53243 0.92845 0.37885 1.00000
  Cl5 Cl 0.21175 0.42350 0.75000 1.00000
  Cl6 Cl 0.92845 0.39603 0.62115 1.00000
  Cl7 Cl 0.46757 0.07155 0.62115 1.00000
  Cl8 Cl 0.79726 0.78166 0.40651 1.00000
  Cl9 Cl 0.98440 0.20274 0.40651 1.00000
  Cl10 Cl 0.01560 0.21834 0.90651 1.00000
  Cl11 Cl 0.78166 0.98440 0.59349 1.00000
  Cl12 Cl 0.53243 0.60397 0.12115 1.00000
  Cl13 Cl 0.20274 0.98440 0.90651 1.00000
  Cl14 Cl 0.57650 0.78825 0.75000 1.00000
  Cl15 Cl 0.42350 0.21175 0.25000 1.00000
  Cl16 Cl 0.39603 0.46757 0.37885 1.00000
  Cl17 Cl 0.21175 0.78825 0.75000 1.00000
  Cl18 Cl 0.21834 0.01560 0.40651 1.00000
  Cl19 Cl 0.92845 0.53243 0.87885 1.00000
  Cl20 Cl 0.78825 0.21175 0.25000 1.00000
  Cl21 Cl 0.07155 0.60397 0.37885 1.00000
  Cl22 Cl 0.98440 0.78166 0.09349 1.00000
  Cl23 Cl 0.78166 0.79726 0.90651 1.00000
  Cl24 Cl 0.39603 0.92845 0.12115 1.00000
  Cl25 Cl 0.60397 0.07155 0.87885 1.00000
  Cl26 Cl 0.01560 0.79726 0.59349 1.00000
  Cl27 Cl 0.20274 0.21834 0.59349 1.00000
  Cl28 Cl 0.78825 0.57650 0.25000 1.00000
  Cl29 Cl 0.07155 0.46757 0.12115 1.00000
  Cl30 Cl 0.21834 0.20274 0.09349 1.00000
  O1 O 0.81351 0.18649 0.75000 1.00000
  O2 O 0.37297 0.18649 0.75000 1.00000
  O3 O 0.81351 0.62703 0.75000 1.00000
  O4 O 0.18649 0.37297 0.25000 1.00000
  O5 O 0.18649 0.81351 0.25000 1.00000
  O6 O 0.62703 0.81351 0.25000 1.00000

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