Sm(GaI2)3

Alexandria ALEX

Alex-ID: agm005963427 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Sm(GaI2)3

Alex-ID

agm005963427

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

822.34

Å³

晶胞参数 a

7.8853

晶胞参数 b

8.7212

晶胞参数 c

11.9580

α 角

90.00

β 角

90.26

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sm(GaI2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0361

eV/atom

形成能

-0.7449

eV/atom

校正后总能量

-61.1234

原始总能量

-61.1234

电子结构

间接带隙

2.2704

直接带隙

2.4880

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_308_spg14

分解产物

Ga2I3 SmI3 Ga

计算时间

2023-09-15 09:33:18

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: agm005963427).

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 agm005963427
data_agm005963427
_cell_length_a     7.88532
_cell_length_b     8.72123
_cell_length_c     11.95796
_cell_angle_alpha  90.00000
_cell_angle_beta   90.26470
_cell_angle_gamma  90.00000
_cell_volume       822.33529
_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 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.57541 0.85559 0.75204 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.42459 0.14441 0.24796 1.00000
  Ga4 Ga 0.07541 0.64441 0.25204 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.92459 0.35559 0.74796 1.00000
  I1 I 0.68148 0.17811 0.92495 1.00000
  I2 I 0.66757 0.19459 0.57433 1.00000
  I3 I 0.64393 0.45104 0.26098 1.00000
  I4 I 0.35607 0.54896 0.73902 1.00000
  I5 I 0.33243 0.80541 0.42567 1.00000
  I6 I 0.31852 0.82189 0.07505 1.00000
  I7 I 0.18148 0.32189 0.42495 1.00000
  I8 I 0.16757 0.30541 0.07433 1.00000
  I9 I 0.14393 0.04896 0.76098 1.00000
  I10 I 0.85607 0.95104 0.23902 1.00000
  I11 I 0.83243 0.69459 0.92567 1.00000
  I12 I 0.81852 0.67811 0.57505 1.00000

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