Sm2ThN3

Alexandria ALEX

Alex-ID: agm005659460 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Sm2ThN3

Alex-ID

agm005659460

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

202.62

Å³

晶胞参数 a

3.5600

晶胞参数 b

7.1236

晶胞参数 c

8.7170

α 角

108.19

β 角

90.00

γ 角

104.47

组成

元素组成（原子分数）

组成信息

化学式

Sm2ThN3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.3452

eV/atom

形成能

-1.3992

eV/atom

校正后总能量

-98.2447

原始总能量

-98.2447

电子结构

间接带隙

0.0000

直接带隙

0.0131

费米能级态密度

4.0685

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_65_spg12

分解产物

Sm2ThN3

计算时间

2023-08-23 22:35:13.123873

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: agm005659460).

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 agm005659460
data_agm005659460
_cell_length_a     3.56000
_cell_length_b     7.12358
_cell_length_c     8.71699
_cell_angle_alpha  108.19079
_cell_angle_beta   90.00004
_cell_angle_gamma  104.47005
_cell_volume       202.62008
_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
  Sm1 Sm 0.17117 0.34234 0.33633 1.00000
  Sm2 Sm 0.82883 0.65766 0.66367 1.00000
  Sm3 Sm 0.32821 0.65642 0.16204 1.00000
  Sm4 Sm 0.67179 0.34358 0.83796 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  N1 N 0.97399 0.94799 0.19337 1.00000
  N2 N 0.02601 0.05201 0.80663 1.00000
  N3 N 0.69118 0.38236 0.13772 1.00000
  N4 N 0.30882 0.61764 0.86228 1.00000
  N5 N 0.36588 0.73175 0.47222 1.00000
  N6 N 0.63412 0.26825 0.52778 1.00000

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