Ce2SmN3

Alexandria ALEX

Alex-ID: agm034798572 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ce2SmN3

Alex-ID

agm034798572

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

387.33

Å³

晶胞参数 a

11.8565

晶胞参数 b

11.3077

晶胞参数 c

6.1870

α 角

79.47

β 角

69.66

γ 角

30.87

组成

元素组成（原子分数）

组成信息

化学式

Ce2SmN3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0026

eV/atom

形成能

-1.6894

eV/atom

校正后总能量

-202.3414

原始总能量

-202.3414

电子结构

间接带隙

0.0000

直接带隙

0.0146

费米能级态密度

20.5528

总磁矩

2.0793

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

CeSmN2 CeN

计算时间

2024-10-27 07:29:06.980324

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: agm034798572).

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 agm034798572
data_agm034798572
_cell_length_a     11.85650
_cell_length_b     11.30767
_cell_length_c     6.18699
_cell_angle_alpha  79.47208
_cell_angle_beta   69.66150
_cell_angle_gamma  30.86642
_cell_volume       387.32965
_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
  Ce1 Ce 0.49972 0.49972 0.00028 1.00000
  Ce2 Ce 0.58346 0.58346 0.41654 1.00000
  Ce3 Ce 0.66654 0.66654 0.83346 1.00000
  Ce4 Ce 0.75028 0.75028 0.24972 1.00000
  Ce5 Ce 0.24972 0.24972 0.75028 1.00000
  Ce6 Ce 0.83346 0.83346 0.66654 1.00000
  Ce7 Ce 0.41654 0.41654 0.58346 1.00000
  Ce8 Ce 0.00028 0.00028 0.49972 1.00000
  Sm1 Sm 0.08328 0.08328 0.91672 1.00000
  Sm2 Sm 0.16672 0.16672 0.33328 1.00000
  Sm3 Sm 0.33328 0.33328 0.16672 1.00000
  Sm4 Sm 0.91672 0.91672 0.08328 1.00000
  N1 N 0.33806 0.82536 0.16917 1.00000
  N2 N 0.82536 0.33806 0.66740 1.00000
  N3 N 0.91194 0.42464 0.08083 1.00000
  N4 N 0.42464 0.91194 0.58260 1.00000
  N5 N 0.50676 0.99324 0.99324 1.00000
  N6 N 0.99324 0.50676 0.50676 1.00000
  N7 N 0.58260 0.08083 0.42464 1.00000
  N8 N 0.08083 0.58260 0.91194 1.00000
  N9 N 0.66740 0.16917 0.82536 1.00000
  N10 N 0.16917 0.66740 0.33806 1.00000
  N11 N 0.74324 0.25676 0.25676 1.00000
  N12 N 0.25676 0.74324 0.74324 1.00000

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