导航

HEAS Data Platform · 材料科学计算数据库

Sm4C2I5

Alexandria ALEX

Alex-ID: agm002201894 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Sm4C2I5
Alex-ID
agm002201894
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
363.04
ų
晶胞参数 a
4.0106
Å
晶胞参数 b
8.6936
Å
晶胞参数 c
11.4508
Å
α 角
112.17
°
β 角
100.09
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sm4C2I5
I
5.00 · 45.5%
C
2.00 · 18.2%
Sm
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0190
eV/atom
形成能
-1.0532
eV/atom
校正后总能量
-56.6779
eV
原始总能量
-56.6779
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.9766
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_23_spg71

分解产物

Sm7C3I10 Sm2CI Sm2C2I

计算时间

2023-03-24 18:13:01.749821

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: agm002201894).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm002201894
data_agm002201894
_cell_length_a     4.01058
_cell_length_b     8.69361
_cell_length_c     11.45076
_cell_angle_alpha  112.17482
_cell_angle_beta   100.08685
_cell_angle_gamma  90.00182
_cell_volume       363.04388
_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
  I1 I 0.15480 0.38242 0.30962 1.00000
  I2 I 0.15473 0.92563 0.30939 1.00000
  I3 I 0.84527 0.07437 0.69061 1.00000
  I4 I 0.84520 0.61758 0.69038 1.00000
  I5 I 0.50000 0.00000 0.00000 1.00000
  C1 C 0.53365 0.53350 0.06730 1.00000
  C2 C 0.46635 0.46650 0.93270 1.00000
  Sm1 Sm 0.00001 0.31034 0.00004 1.00000
  Sm2 Sm 0.35980 0.36043 0.71959 1.00000
  Sm3 Sm 0.99999 0.68966 0.99996 1.00000
  Sm4 Sm 0.64020 0.63957 0.28041 1.00000
获取直接链接