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Sm4UI12

Alexandria ALEX

Alex-ID: agm099533612 · 空间群: P1 (#1)

基础信息

化学式
Sm4UI12
Alex-ID
agm099533612
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
847.74
ų
晶胞参数 a
6.1566
Å
晶胞参数 b
12.2365
Å
晶胞参数 c
11.5274
Å
α 角
94.75
°
β 角
98.71
°
γ 角
96.85
°

组成

元素组成(原子分数)
组成信息
化学式
Sm4UI12
Sm
4.00 · 23.5%
U
1.00 · 5.9%
I
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.2743
eV/atom
形成能
-1.0587
eV/atom
校正后总能量
-66.7812
eV
原始总能量
-66.7811
eV

电子结构

间接带隙
0.2783
eV
直接带隙
0.2873
eV
费米能级态密度
4.2152
总磁矩
4.0230
μB

其他信息

原型 ID

AB4C12_994_spg8

分解产物

SmI3 U

计算时间

2025-04-16 07:59:20

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: agm099533612).

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 agm099533612
data_agm099533612
_cell_length_a     6.15660
_cell_length_b     12.23649
_cell_length_c     11.52737
_cell_angle_alpha  94.75223
_cell_angle_beta   98.71298
_cell_angle_gamma  96.85316
_cell_volume       847.74299
_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 0.59426 0.92835 0.81445 1.00000
  Sm2 Sm 0.72294 0.60247 0.87363 1.00000
  Sm3 Sm 0.83298 0.91645 0.55280 1.00000
  Sm4 Sm 0.98758 0.59907 0.61154 1.00000
  U1 U 0.70934 0.26086 0.22626 1.00000
  I1 I 0.50587 0.12443 0.98860 1.00000
  I2 I 0.63325 0.79641 0.03295 1.00000
  I3 I 0.78242 0.37114 0.49712 1.00000
  I4 I 0.52255 0.69330 0.62972 1.00000
  I5 I 0.75440 0.03428 0.32391 1.00000
  I6 I 0.75246 0.47421 0.09510 1.00000
  I7 I 0.35258 0.99773 0.57158 1.00000
  I8 I 0.19017 0.50031 0.84100 1.00000
  I9 I 0.22352 0.29127 0.25075 1.00000
  I10 I 0.95958 0.72538 0.39098 1.00000
  I11 I 0.91990 0.11710 0.74825 1.00000
  I12 I 0.05622 0.81725 0.80135 1.00000
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