Cs2Sc10Os2I17

Alexandria ALEX

Alex-ID: agm009102478 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs2Sc10Os2I17

Alex-ID

agm009102478

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,109.23

Å³

晶胞参数 a

11.0166

晶胞参数 b

11.0166

晶胞参数 c

9.6885

α 角

86.22

β 角

86.22

γ 角

108.31

组成

元素组成（原子分数）

组成信息

化学式

Cs2Sc10Os2I17

2.00 · 6.5%

10.00 · 32.3%

2.00 · 6.5%

17.00 · 54.8%

能量与稳定性

凸包上方能量

0.0500

eV/atom

形成能

-1.1042

eV/atom

校正后总能量

-148.0715

原始总能量

-148.0715

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.5046

总磁矩

-0.0002

μB

其他信息

原型 ID

A2B2C10D17_1_spg12

分解产物

Sc2I3 Cs3Sc2I9 Sc20Os5I24 ScI3

计算时间

2024-09-13 12:37:46.137637

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: agm009102478).

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 agm009102478
data_agm009102478
_cell_length_a     11.01658
_cell_length_b     11.01658
_cell_length_c     9.68847
_cell_angle_alpha  86.22240
_cell_angle_beta   86.22240
_cell_angle_gamma  108.30890
_cell_volume       1109.22929
_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 0.66622 0.33378 0.00000 1.00000
  Cs2 Cs 0.33378 0.66622 0.00000 1.00000
  Sc1 Sc 0.72707 0.00263 0.43607 1.00000
  Sc2 Sc 0.27293 0.99737 0.56393 1.00000
  Sc3 Sc 0.99737 0.27293 0.56393 1.00000
  Sc4 Sc 0.00263 0.72707 0.43607 1.00000
  Sc5 Sc 0.69057 0.69057 0.55450 1.00000
  Sc6 Sc 0.30943 0.30943 0.44550 1.00000
  Sc7 Sc 0.92627 0.92627 0.71178 1.00000
  Sc8 Sc 0.07373 0.07373 0.28822 1.00000
  Sc9 Sc 0.80465 0.80465 0.21270 1.00000
  Sc10 Sc 0.19535 0.19535 0.78730 1.00000
  Os1 Os 0.88506 0.88506 0.44631 1.00000
  Os2 Os 0.11494 0.11494 0.55369 1.00000
  I1 I 0.62812 0.94942 0.15864 1.00000
  I2 I 0.37188 0.05058 0.84136 1.00000
  I3 I 0.05058 0.37188 0.84136 1.00000
  I4 I 0.94942 0.62812 0.15864 1.00000
  I5 I 0.51372 0.18616 0.42889 1.00000
  I6 I 0.48628 0.81384 0.57111 1.00000
  I7 I 0.81384 0.48628 0.57111 1.00000
  I8 I 0.18616 0.51372 0.42889 1.00000
  I9 I 0.57411 0.57411 0.29948 1.00000
  I10 I 0.42589 0.42589 0.70052 1.00000
  I11 I 0.24452 0.89969 0.28341 1.00000
  I12 I 0.75548 0.10031 0.71659 1.00000
  I13 I 0.10031 0.75548 0.71659 1.00000
  I14 I 0.89969 0.24452 0.28341 1.00000
  I15 I 0.29279 0.29279 0.13501 1.00000
  I16 I 0.70721 0.70721 0.86499 1.00000
  I17 I 0.00000 0.00000 0.00000 1.00000

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