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RbSm6PtI10

Alexandria ALEX

Alex-ID: agm022299529 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
RbSm6PtI10
Alex-ID
agm022299529
元素数
4
位点数
72
空间群
Pnma (#62)
晶系
orthorhombic
体积
2,925.42
ų
晶胞参数 a
13.2027
Å
晶胞参数 b
14.4590
Å
晶胞参数 c
15.3245
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbSm6PtI10
Rb
4.00 · 5.6%
Sm
24.00 · 33.3%
Pt
4.00 · 5.6%
I
40.00 · 55.6%

能量与稳定性

凸包上方能量
0.0107
eV/atom
形成能
-1.2886
eV/atom
校正后总能量
-296.3682
eV
原始总能量
-296.3682
eV

电子结构

间接带隙
0.0027
eV
直接带隙
0.0323
eV
费米能级态密度
20.1341
总磁矩
0.5149
μB

其他信息

原型 ID

ABC6D10_2_spg62

分解产物

Rb2Sm6PtI12 Sm6PtI10 Sm3PtI3 Sm

计算时间

2024-11-30 20:47:05.253012

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: agm022299529).

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 agm022299529
data_agm022299529
_cell_length_a     13.20266
_cell_length_b     14.45905
_cell_length_c     15.32452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2925.41931
_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 0.75000 0.53200 0.41107 1.00000
  Rb2 Rb 0.25000 0.03200 0.08893 1.00000
  Rb3 Rb 0.25000 0.46800 0.58893 1.00000
  Rb4 Rb 0.75000 0.96800 0.91107 1.00000
  Sm1 Sm 0.09901 0.39244 0.04652 1.00000
  Sm2 Sm 0.90099 0.89244 0.45348 1.00000
  Sm3 Sm 0.25000 0.61741 0.98165 1.00000
  Sm4 Sm 0.09901 0.10756 0.54652 1.00000
  Sm5 Sm 0.75000 0.38259 0.01835 1.00000
  Sm6 Sm 0.39814 0.61176 0.20418 1.00000
  Sm7 Sm 0.90099 0.60756 0.95348 1.00000
  Sm8 Sm 0.60186 0.38824 0.79582 1.00000
  Sm9 Sm 0.89814 0.11176 0.29582 1.00000
  Sm10 Sm 0.75000 0.61566 0.72844 1.00000
  Sm11 Sm 0.10186 0.88824 0.70418 1.00000
  Sm12 Sm 0.75000 0.11741 0.51835 1.00000
  Sm13 Sm 0.59901 0.60756 0.95348 1.00000
  Sm14 Sm 0.25000 0.11566 0.77156 1.00000
  Sm15 Sm 0.39814 0.88824 0.70418 1.00000
  Sm16 Sm 0.40099 0.39244 0.04652 1.00000
  Sm17 Sm 0.10186 0.61176 0.20418 1.00000
  Sm18 Sm 0.40099 0.10756 0.54652 1.00000
  Sm19 Sm 0.89814 0.38824 0.79582 1.00000
  Sm20 Sm 0.25000 0.38434 0.27156 1.00000
  Sm21 Sm 0.75000 0.88434 0.22844 1.00000
  Sm22 Sm 0.25000 0.88259 0.48165 1.00000
  Sm23 Sm 0.59901 0.89244 0.45348 1.00000
  Sm24 Sm 0.60186 0.11176 0.29582 1.00000
  Pt1 Pt 0.75000 0.49824 0.87337 1.00000
  Pt2 Pt 0.25000 0.99824 0.62663 1.00000
  Pt3 Pt 0.25000 0.50176 0.12663 1.00000
  Pt4 Pt 0.75000 0.00176 0.37337 1.00000
  I1 I 0.40679 0.50382 0.85950 1.00000
  I2 I 0.91492 0.76157 0.79989 1.00000
  I3 I 0.07214 0.74986 0.04260 1.00000
  I4 I 0.25000 0.24991 0.95073 1.00000
  I5 I 0.42786 0.74986 0.04260 1.00000
  I6 I 0.25000 0.75848 0.29217 1.00000
  I7 I 0.09321 0.50382 0.85950 1.00000
  I8 I 0.75000 0.24152 0.70783 1.00000
  I9 I 0.75000 0.25848 0.20783 1.00000
  I10 I 0.25000 0.25009 0.45073 1.00000
  I11 I 0.91492 0.73843 0.29989 1.00000
  I12 I 0.41492 0.23843 0.20011 1.00000
  I13 I 0.91702 0.50487 0.62172 1.00000
  I14 I 0.40679 0.99618 0.35950 1.00000
  I15 I 0.59321 0.00382 0.64050 1.00000
  I16 I 0.09321 0.99618 0.35950 1.00000
  I17 I 0.58298 0.99513 0.12172 1.00000
  I18 I 0.08508 0.23843 0.20011 1.00000
  I19 I 0.57214 0.25014 0.95740 1.00000
  I20 I 0.75000 0.74991 0.54927 1.00000
  I21 I 0.91702 0.99513 0.12172 1.00000
  I22 I 0.41702 0.49513 0.37828 1.00000
  I23 I 0.41492 0.26157 0.70011 1.00000
  I24 I 0.90679 0.49618 0.14050 1.00000
  I25 I 0.41702 0.00487 0.87828 1.00000
  I26 I 0.58298 0.50487 0.62172 1.00000
  I27 I 0.75000 0.75009 0.04927 1.00000
  I28 I 0.58508 0.76157 0.79989 1.00000
  I29 I 0.58508 0.73843 0.29989 1.00000
  I30 I 0.07214 0.75014 0.54260 1.00000
  I31 I 0.92786 0.25014 0.95740 1.00000
  I32 I 0.42786 0.75014 0.54260 1.00000
  I33 I 0.90679 0.00382 0.64050 1.00000
  I34 I 0.08298 0.00487 0.87828 1.00000
  I35 I 0.08508 0.26157 0.70011 1.00000
  I36 I 0.25000 0.74152 0.79217 1.00000
  I37 I 0.92786 0.24986 0.45740 1.00000
  I38 I 0.08298 0.49513 0.37828 1.00000
  I39 I 0.59321 0.49618 0.14050 1.00000
  I40 I 0.57214 0.24986 0.45740 1.00000
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