Cs12Nb(In2As3)3

Alexandria ALEX

Alex-ID: agm005255261 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Cs12Nb(In2As3)3

Alex-ID

agm005255261

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

2,180.74

Å³

晶胞参数 a

9.7309

晶胞参数 b

9.7965

晶胞参数 c

25.6395

α 角

86.86

β 角

87.18

γ 角

63.37

组成

元素组成（原子分数）

组成信息

化学式

Cs12Nb(In2As3)3

24.00 · 42.9%

2.00 · 3.6%

12.00 · 21.4%

18.00 · 32.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4500

eV/atom

校正后总能量

-182.8223

原始总能量

-182.8223

电子结构

间接带隙

0.7917

直接带隙

0.9235

费米能级态密度

-0.2403

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C9D12_0_spg2

分解产物

Cs12Nb(In2As3)3

计算时间

2023-03-17 05:58:25.394434

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: agm005255261).

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 agm005255261
data_agm005255261
_cell_length_a     9.73086
_cell_length_b     9.79648
_cell_length_c     25.63954
_cell_angle_alpha  86.86061
_cell_angle_beta   87.17503
_cell_angle_gamma  63.36815
_cell_volume       2180.74045
_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 0.05910 0.95012 0.30771 1.00000
  Cs2 Cs 0.84697 0.39650 0.25890 1.00000
  Cs3 Cs 0.66252 0.44167 0.43258 1.00000
  Cs4 Cs 0.46443 0.88357 0.38240 1.00000
  Cs5 Cs 0.38085 0.78516 0.17928 1.00000
  Cs6 Cs 0.20186 0.03852 0.53275 1.00000
  Cs7 Cs 0.17379 0.23330 0.13288 1.00000
  Cs8 Cs 0.71452 0.86942 0.24997 1.00000
  Cs9 Cs 0.47743 0.68907 0.81407 1.00000
  Cs10 Cs 0.94090 0.04988 0.69229 1.00000
  Cs11 Cs 0.75721 0.30502 0.06516 1.00000
  Cs12 Cs 0.28548 0.13058 0.75003 1.00000
  Cs13 Cs 0.33748 0.55833 0.56742 1.00000
  Cs14 Cs 0.53557 0.11643 0.61760 1.00000
  Cs15 Cs 0.46286 0.23504 0.98365 1.00000
  Cs16 Cs 0.15303 0.60350 0.74110 1.00000
  Cs17 Cs 0.61915 0.21484 0.82072 1.00000
  Cs18 Cs 0.00000 0.50000 0.50000 1.00000
  Cs19 Cs 0.24279 0.69498 0.93484 1.00000
  Cs20 Cs 0.53714 0.76496 0.01635 1.00000
  Cs21 Cs 0.79814 0.96148 0.46725 1.00000
  Cs22 Cs 0.52257 0.31093 0.18593 1.00000
  Cs23 Cs 0.00000 0.50000 0.00000 1.00000
  Cs24 Cs 0.82621 0.76670 0.86712 1.00000
  Nb1 Nb 0.75948 0.44199 0.61279 1.00000
  Nb2 Nb 0.24052 0.55801 0.38721 1.00000
  In1 In 0.47719 0.76654 0.66619 1.00000
  In2 In 0.17385 0.50364 0.26602 1.00000
  In3 In 0.92015 0.12012 0.94126 1.00000
  In4 In 0.70391 0.93937 0.10401 1.00000
  In5 In 0.52281 0.23346 0.33381 1.00000
  In6 In 0.07985 0.87988 0.05874 1.00000
  In7 In 0.12613 0.27420 0.37538 1.00000
  In8 In 0.87387 0.72580 0.62462 1.00000
  In9 In 0.05488 0.65659 0.15778 1.00000
  In10 In 0.82615 0.49636 0.73398 1.00000
  In11 In 0.94512 0.34341 0.84222 1.00000
  In12 In 0.29609 0.06063 0.89599 1.00000
  As1 As 0.15727 0.08652 0.00402 1.00000
  As2 As 0.79029 0.24487 0.55436 1.00000
  As3 As 0.58812 0.44512 0.69138 1.00000
  As4 As 0.20971 0.75513 0.44564 1.00000
  As5 As 0.36460 0.29375 0.43249 1.00000
  As6 As 0.29681 0.18048 0.27639 1.00000
  As7 As 0.02185 0.39887 0.64467 1.00000
  As8 As 0.71501 0.41986 0.91822 1.00000
  As9 As 0.63540 0.70625 0.56751 1.00000
  As10 As 0.19613 0.37811 0.86487 1.00000
  As11 As 0.04787 0.02571 0.84175 1.00000
  As12 As 0.70319 0.81952 0.72361 1.00000
  As13 As 0.28499 0.58014 0.08178 1.00000
  As14 As 0.84273 0.91348 0.99598 1.00000
  As15 As 0.41188 0.55488 0.30862 1.00000
  As16 As 0.95213 0.97429 0.15825 1.00000
  As17 As 0.97815 0.60113 0.35533 1.00000
  As18 As 0.80387 0.62189 0.13513 1.00000

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