CsNb2AsS10

Alexandria ALEX

Alex-ID: agm021672007 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

CsNb2AsS10

Alex-ID

agm021672007

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

809.05

Å³

晶胞参数 a

7.9416

晶胞参数 b

8.3438

晶胞参数 c

13.1798

α 角

90.00

β 角

112.12

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsNb2AsS10

2.00 · 7.1%

4.00 · 14.3%

2.00 · 7.1%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.1403

eV/atom

校正后总能量

-165.7693

原始总能量

-152.5001

电子结构

间接带隙

1.3974

直接带隙

1.4154

费米能级态密度

-0.0010

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D10_5_spg7

分解产物

CsNb2AsS10

计算时间

2024-12-20 15:48:16

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: agm021672007).

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 agm021672007
data_agm021672007
_cell_length_a     7.94165
_cell_length_b     8.34383
_cell_length_c     13.17978
_cell_angle_alpha  90.00000
_cell_angle_beta   112.12213
_cell_angle_gamma  90.00000
_cell_volume       809.04868
_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 0.19607 0.49922 0.30744 1.00000
  Cs2 Cs 0.19607 0.50078 0.80744 1.00000
  Nb1 Nb 0.73296 0.94265 0.33147 1.00000
  Nb2 Nb 0.73296 0.05735 0.83147 1.00000
  Nb3 Nb 0.73429 0.94494 0.04165 1.00000
  Nb4 Nb 0.73429 0.05506 0.54165 1.00000
  As1 As 0.59641 0.61857 0.15362 1.00000
  As2 As 0.59641 0.38143 0.65362 1.00000
  S1 S 0.97662 0.88225 0.51424 1.00000
  S2 S 0.97662 0.11775 0.01424 1.00000
  S3 S 0.79392 0.85277 0.70084 1.00000
  S4 S 0.79392 0.14723 0.20084 1.00000
  S5 S 0.77115 0.63665 0.05796 1.00000
  S6 S 0.77115 0.36335 0.55796 1.00000
  S7 S 0.49324 0.87243 0.13144 1.00000
  S8 S 0.49324 0.12757 0.63144 1.00000
  S9 S 0.96944 0.95583 0.24004 1.00000
  S10 S 0.96944 0.04417 0.74004 1.00000
  S11 S 0.48813 0.88560 0.40866 1.00000
  S12 S 0.48813 0.11440 0.90866 1.00000
  S13 S 0.76123 0.63291 0.33056 1.00000
  S14 S 0.76123 0.36709 0.83056 1.00000
  S15 S 0.40446 0.42912 0.10659 1.00000
  S16 S 0.40446 0.57088 0.60659 1.00000
  S17 S 0.48967 0.88546 0.85378 1.00000
  S18 S 0.48967 0.11454 0.35378 1.00000
  S19 S 0.97603 0.88612 0.96828 1.00000
  S20 S 0.97603 0.11388 0.46828 1.00000

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