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Sm3(TeI)2

Alexandria ALEX

Alex-ID: agm003305331 · 空间群: C2/m (#12)

基础信息

化学式
Sm3(TeI)2
Alex-ID
agm003305331
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
239.87
ų
晶胞参数 a
4.2895
Å
晶胞参数 b
7.7523
Å
晶胞参数 c
7.7706
Å
α 角
104.23
°
β 角
90.03
°
γ 角
106.20
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3(TeI)2
Sm
3.00 · 42.9%
Te
2.00 · 28.6%
I
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.2058
eV/atom
形成能
-1.1607
eV/atom
校正后总能量
-31.6793
eV
原始总能量
-31.6793
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
4.6544
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B2C3_29_spg12

分解产物

Sm2TeI2 SmTe

计算时间

2022-02-04 00:07:54.945633

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: agm003305331).

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 agm003305331
data_agm003305331
_cell_length_a     4.28951
_cell_length_b     7.75232
_cell_length_c     7.77056
_cell_angle_alpha  104.22999
_cell_angle_beta   90.02736
_cell_angle_gamma  106.19655
_cell_volume       239.86725
_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 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.73146 0.46437 0.26585 1.00000
  Sm3 Sm 0.26854 0.53563 0.73415 1.00000
  Te1 Te 0.88743 0.77256 0.61152 1.00000
  Te2 Te 0.11257 0.22744 0.38848 1.00000
  I1 I 0.62403 0.24827 0.84878 1.00000
  I2 I 0.37597 0.75173 0.15122 1.00000
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