Cr12Ga(SnSe12)2

Alexandria ALEX

Alex-ID: agm019404745 · 空间群: Imm2 (#44)

Alexandria Database API

基础信息

化学式

Cr12Ga(SnSe12)2

Alex-ID

agm019404745

元素数

位点数

空间群

Imm2 (#44)

晶系

orthorhombic

体积

901.09

Å³

晶胞参数 a

13.0081

晶胞参数 b

13.0081

晶胞参数 c

10.6198

α 角

65.90

β 角

114.10

γ 角

146.33

组成

元素组成（原子分数）

组成信息

化学式

Cr12Ga(SnSe12)2

12.00 · 30.8%

1.00 · 2.6%

2.00 · 5.1%

24.00 · 61.5%

能量与稳定性

凸包上方能量

0.0080

eV/atom

形成能

-0.5032

eV/atom

校正后总能量

-229.9133

原始总能量

-229.9133

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

21.5824

总磁矩

33.9095

μB

其他信息

原型 ID

AB2C12D24_0_spg44

分解产物

Cr5Se8 CrGaSe3 CrSe2 SnSe

计算时间

2025-03-01 01:46:26

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: agm019404745).

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 agm019404745
data_agm019404745
_cell_length_a     13.00809
_cell_length_b     13.00809
_cell_length_c     10.61981
_cell_angle_alpha  65.89946
_cell_angle_beta   114.10054
_cell_angle_gamma  146.32847
_cell_volume       901.08501
_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 0.57145 0.89748 0.72277 1.00000
  Cr2 Cr 0.23214 0.23209 0.37877 1.00000
  Cr3 Cr 0.89742 0.57149 0.04865 1.00000
  Cr4 Cr 0.25629 0.74371 0.87563 1.00000
  Cr5 Cr 0.92425 0.07575 0.54294 1.00000
  Cr6 Cr 0.58705 0.41295 0.19852 1.00000
  Cr7 Cr 0.41295 0.58705 0.02454 1.00000
  Cr8 Cr 0.07572 0.92428 0.69429 1.00000
  Cr9 Cr 0.74368 0.25632 0.36288 1.00000
  Cr10 Cr 0.10252 0.42855 0.72277 1.00000
  Cr11 Cr 0.76791 0.76786 0.37877 1.00000
  Cr12 Cr 0.42851 0.10258 0.04865 1.00000
  Ga1 Ga 0.00001 0.99999 0.00120 1.00000
  Sn1 Sn 0.66627 0.33373 0.66680 1.00000
  Sn2 Sn 0.33376 0.66624 0.33433 1.00000
  Se1 Se 0.04854 0.37991 0.47736 1.00000
  Se2 Se 0.72967 0.72965 0.13321 1.00000
  Se3 Se 0.37988 0.04859 0.80865 1.00000
  Se4 Se 0.76287 0.23713 0.62402 1.00000
  Se5 Se 0.42831 0.57169 0.28224 1.00000
  Se6 Se 0.08857 0.91143 0.95419 1.00000
  Se7 Se 0.91141 0.08859 0.77711 1.00000
  Se8 Se 0.57173 0.42827 0.42561 1.00000
  Se9 Se 0.23712 0.76288 0.09836 1.00000
  Se10 Se 0.62009 0.95146 0.47736 1.00000
  Se11 Se 0.27035 0.27033 0.13321 1.00000
  Se12 Se 0.95141 0.62012 0.80865 1.00000
  Se13 Se 0.76247 0.76250 0.61349 1.00000
  Se14 Se 0.43369 0.10204 0.28444 1.00000
  Se15 Se 0.10205 0.43373 0.95287 1.00000
  Se16 Se 0.07796 0.92204 0.46185 1.00000
  Se17 Se 0.74113 0.25887 0.12688 1.00000
  Se18 Se 0.41378 0.58622 0.79248 1.00000
  Se19 Se 0.92208 0.07792 0.30606 1.00000
  Se20 Se 0.58616 0.41384 0.96477 1.00000
  Se21 Se 0.25883 0.74117 0.64469 1.00000
  Se22 Se 0.23750 0.23753 0.61349 1.00000
  Se23 Se 0.89796 0.56631 0.28444 1.00000
  Se24 Se 0.56627 0.89795 0.95287 1.00000

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