NaSm3(SeCl3)2

Alexandria ALEX

Alex-ID: agm004663003 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NaSm3(SeCl3)2

Alex-ID

agm004663003

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

362.64

Å³

晶胞参数 a

6.2445

晶胞参数 b

8.2753

晶胞参数 c

8.1487

α 角

120.52

β 角

88.76

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaSm3(SeCl3)2

1.00 · 8.3%

3.00 · 25.0%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0737

eV/atom

形成能

-2.3137

eV/atom

校正后总能量

-57.7587

原始总能量

-57.7587

电子结构

间接带隙

2.2731

直接带隙

2.2731

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_216_spg12

分解产物

Na3SmCl6 SmSeCl SmCl3

计算时间

2022-06-28 01:29:33.741700

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: agm004663003).

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

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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 agm004663003
data_agm004663003
_cell_length_a     6.24446
_cell_length_b     8.27526
_cell_length_c     8.14866
_cell_angle_alpha  120.51528
_cell_angle_beta   88.76468
_cell_angle_gamma  90.00000
_cell_volume       362.64248
_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 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.24547 0.67004 0.34008 1.00000
  Se2 Se 0.75453 0.32996 0.65992 1.00000
  Cl1 Cl 0.75254 0.33719 0.16628 1.00000
  Cl2 Cl 0.24746 0.66281 0.83372 1.00000
  Cl3 Cl 0.72455 0.83027 0.66053 1.00000
  Cl4 Cl 0.27545 0.16973 0.33947 1.00000
  Cl5 Cl 0.24746 0.17091 0.83372 1.00000
  Cl6 Cl 0.75254 0.82909 0.16628 1.00000

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