Nb3CrS6

Alexandria ALEX

Alex-ID: agm002311348 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Nb3CrS6

Alex-ID

agm002311348

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

179.98

Å³

晶胞参数 a

5.9275

晶胞参数 b

5.8297

晶胞参数 c

6.8134

α 角

65.49

β 角

65.49

γ 角

60.66

组成

元素组成（原子分数）

组成信息

化学式

Nb3CrS6

1.00 · 10.0%

3.00 · 30.0%

6.00 · 60.0%

能量与稳定性

凸包上方能量

0.1173

eV/atom

形成能

-1.3753

eV/atom

校正后总能量

-78.3500

原始总能量

-74.3693

电子结构

间接带隙

0.0000

直接带隙

0.0171

费米能级态密度

1.1807

总磁矩

2.9991

μB

其他信息

原型 ID

AB3C6_6_spg2

分解产物

Nb3CrS6

计算时间

2018-10-21 05:31:46

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: agm002311348).

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 agm002311348
data_agm002311348
_cell_length_a     5.92746
_cell_length_b     5.82973
_cell_length_c     6.81343
_cell_angle_alpha  65.48993
_cell_angle_beta   65.49158
_cell_angle_gamma  60.66221
_cell_volume       179.98469
_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
  Cr1 Cr 0.50001 0.50002 0.49999 1.00000
  Nb1 Nb 0.71479 0.65667 0.99164 1.00000
  Nb2 Nb 0.28523 0.34350 0.00836 1.00000
  Nb3 Nb 0.99997 0.99990 0.00001 1.00000
  S1 S 0.41966 0.74190 0.75117 1.00000
  S2 S 0.08966 0.41716 0.72208 1.00000
  S3 S 0.74315 0.09573 0.74108 1.00000
  S4 S 0.58038 0.25816 0.24882 1.00000
  S5 S 0.25688 0.90432 0.25888 1.00000
  S6 S 0.91037 0.58283 0.27798 1.00000

获取直接链接