Rb2Er10Ru2I17

Alexandria ALEX

Alex-ID: agm009093208 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Rb2Er10Ru2I17

Alex-ID

agm009093208

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,189.77

Å³

晶胞参数 a

11.3277

晶胞参数 b

11.3277

晶胞参数 c

9.7969

α 角

86.46

β 角

86.46

γ 角

107.88

组成

元素组成（原子分数）

组成信息

化学式

Rb2Er10Ru2I17

2.00 · 6.5%

10.00 · 32.3%

2.00 · 6.5%

17.00 · 54.8%

能量与稳定性

凸包上方能量

0.0287

eV/atom

形成能

-1.1792

eV/atom

校正后总能量

-129.0238

原始总能量

-129.0238

电子结构

间接带隙

0.0000

直接带隙

0.0026

费米能级态密度

13.0272

总磁矩

1.3800

μB

其他信息

原型 ID

A2B2C10D17_1_spg12

分解产物

Er20Ru5I24 Rb3ErI6 ErI3 Er

计算时间

2024-09-13 12:59:32.959864

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: agm009093208).

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 agm009093208
data_agm009093208
_cell_length_a     11.32767
_cell_length_b     11.32767
_cell_length_c     9.79687
_cell_angle_alpha  86.45899
_cell_angle_beta   86.45899
_cell_angle_gamma  107.88064
_cell_volume       1189.77153
_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 0.66843 0.33157 0.50000 1.00000
  Rb2 Rb 0.33157 0.66843 0.50000 1.00000
  Er1 Er 0.71689 0.00628 0.93324 1.00000
  Er2 Er 0.28311 0.99372 0.06676 1.00000
  Er3 Er 0.99372 0.28311 0.06676 1.00000
  Er4 Er 0.00628 0.71689 0.93324 1.00000
  Er5 Er 0.68191 0.68191 0.05708 1.00000
  Er6 Er 0.31809 0.31809 0.94292 1.00000
  Er7 Er 0.93571 0.93571 0.19202 1.00000
  Er8 Er 0.06429 0.06429 0.80798 1.00000
  Er9 Er 0.79619 0.79619 0.69783 1.00000
  Er10 Er 0.20381 0.20381 0.30217 1.00000
  Ru1 Ru 0.87101 0.87101 0.93886 1.00000
  Ru2 Ru 0.12899 0.12899 0.06114 1.00000
  I1 I 0.61907 0.94905 0.64914 1.00000
  I2 I 0.38093 0.05095 0.35086 1.00000
  I3 I 0.05095 0.38093 0.35086 1.00000
  I4 I 0.94905 0.61907 0.64914 1.00000
  I5 I 0.52328 0.18476 0.92191 1.00000
  I6 I 0.47672 0.81524 0.07809 1.00000
  I7 I 0.81524 0.47672 0.07809 1.00000
  I8 I 0.18476 0.52328 0.92191 1.00000
  I9 I 0.56336 0.56336 0.79448 1.00000
  I10 I 0.43664 0.43664 0.20552 1.00000
  I11 I 0.24890 0.89560 0.77310 1.00000
  I12 I 0.75110 0.10440 0.22690 1.00000
  I13 I 0.10440 0.75110 0.22690 1.00000
  I14 I 0.89560 0.24890 0.77310 1.00000
  I15 I 0.28998 0.28998 0.62588 1.00000
  I16 I 0.71002 0.71002 0.37412 1.00000
  I17 I 0.00000 0.00000 0.50000 1.00000

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