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Rb2Sm10Co2I17

Alexandria ALEX

Alex-ID: agm009087763 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2Sm10Co2I17
Alex-ID
agm009087763
元素数
4
位点数
31
空间群
C2/m (#12)
晶系
monoclinic
体积
1,243.16
ų
晶胞参数 a
11.5619
Å
晶胞参数 b
11.5619
Å
晶胞参数 c
9.8451
Å
α 角
86.63
°
β 角
86.63
°
γ 角
108.30
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Sm10Co2I17
Rb
2.00 · 6.5%
Sm
10.00 · 32.3%
Co
2.00 · 6.5%
I
17.00 · 54.8%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-1.1986
eV/atom
校正后总能量
-126.9271
eV
原始总能量
-126.9271
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
7.9126
总磁矩
0.0023
μB

其他信息

原型 ID

A2B2C10D17_1_spg12

分解产物

Rb3SmI6 RbSm6CoI10 SmI3 Sm2Co2I

计算时间

2024-09-14 17:38:24.504400

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: agm009087763).

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 agm009087763
data_agm009087763
_cell_length_a     11.56185
_cell_length_b     11.56185
_cell_length_c     9.84514
_cell_angle_alpha  86.62699
_cell_angle_beta   86.62699
_cell_angle_gamma  108.30316
_cell_volume       1243.15986
_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
  Rb1 Rb 0.67446 0.32554 0.50000 1.00000
  Rb2 Rb 0.32554 0.67446 0.50000 1.00000
  Sm1 Sm 0.71010 0.00611 0.93066 1.00000
  Sm2 Sm 0.28990 0.99389 0.06934 1.00000
  Sm3 Sm 0.99389 0.28990 0.06934 1.00000
  Sm4 Sm 0.00611 0.71010 0.93066 1.00000
  Sm5 Sm 0.67913 0.67913 0.05790 1.00000
  Sm6 Sm 0.32087 0.32087 0.94210 1.00000
  Sm7 Sm 0.94173 0.94173 0.17540 1.00000
  Sm8 Sm 0.05827 0.05827 0.82460 1.00000
  Sm9 Sm 0.79570 0.79570 0.69128 1.00000
  Sm10 Sm 0.20430 0.20430 0.30872 1.00000
  Co1 Co 0.86016 0.86016 0.93311 1.00000
  Co2 Co 0.13984 0.13984 0.06689 1.00000
  I1 I 0.61404 0.94645 0.64287 1.00000
  I2 I 0.38596 0.05355 0.35713 1.00000
  I3 I 0.05355 0.38596 0.35713 1.00000
  I4 I 0.94645 0.61404 0.64287 1.00000
  I5 I 0.52672 0.18827 0.91775 1.00000
  I6 I 0.47328 0.81173 0.08225 1.00000
  I7 I 0.81173 0.47328 0.08225 1.00000
  I8 I 0.18827 0.52672 0.91775 1.00000
  I9 I 0.56306 0.56306 0.78906 1.00000
  I10 I 0.43694 0.43694 0.21094 1.00000
  I11 I 0.24571 0.89791 0.77244 1.00000
  I12 I 0.75429 0.10209 0.22756 1.00000
  I13 I 0.10209 0.75429 0.22756 1.00000
  I14 I 0.89791 0.24571 0.77244 1.00000
  I15 I 0.28464 0.28464 0.62937 1.00000
  I16 I 0.71536 0.71536 0.37063 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000
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