Na(ScI3)2

Alexandria ALEX

Alex-ID: agm097174584 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Na(ScI3)2

Alex-ID

agm097174584

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

366.21

Å³

晶胞参数 a

4.1884

晶胞参数 b

7.6050

晶胞参数 c

11.6965

α 角

87.86

β 角

100.34

γ 角

89.44

组成

元素组成（原子分数）

组成信息

化学式

Na(ScI3)2

1.00 · 11.1%

2.00 · 22.2%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0344

eV/atom

形成能

-1.1945

eV/atom

校正后总能量

-34.0335

原始总能量

-34.0335

电子结构

间接带隙

0.0000

直接带隙

0.0137

费米能级态密度

3.6495

总磁矩

1.0148

μB

其他信息

原型 ID

AB2C6_1041_spg69

分解产物

Na(ScI3)2

计算时间

2025-04-07 03:08:57

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: agm097174584).

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 agm097174584
data_agm097174584
_cell_length_a     4.18844
_cell_length_b     7.60502
_cell_length_c     11.69645
_cell_angle_alpha  87.85954
_cell_angle_beta   100.33724
_cell_angle_gamma  89.44059
_cell_volume       366.21485
_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
  Na1 Na 0.49967 0.27669 0.25005 1.00000
  Sc1 Sc 0.83475 0.27615 0.91900 1.00000
  Sc2 Sc 0.16567 0.28008 0.58102 1.00000
  I1 I 0.37243 0.51054 0.00292 1.00000
  I2 I 0.62796 0.04520 0.49755 1.00000
  I3 I 0.06120 0.51026 0.38180 1.00000
  I4 I 0.71816 0.49773 0.69397 1.00000
  I5 I 0.93820 0.04457 0.11769 1.00000
  I6 I 0.28196 0.05876 0.80601 1.00000

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