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Rb2Nd10Co2Cl17

Alexandria ALEX

Alex-ID: agm009086451 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Rb2Nd10Co2Cl17
Alex-ID
agm009086451
元素数
4
位点数
31
空间群
C2/m (#12)
晶系
monoclinic
体积
1,009.71
ų
晶胞参数 a
10.7888
Å
晶胞参数 b
10.7888
Å
晶胞参数 c
9.1799
Å
α 角
86.11
°
β 角
86.11
°
γ 角
107.95
°

组成

元素组成（原子分数）
组成信息
化学式
Rb2Nd10Co2Cl17
Rb
2.00 · 6.5%
Nd
10.00 · 32.3%
Co
2.00 · 6.5%
Cl
17.00 · 54.8%

能量与稳定性

凸包上方能量
0.0060
eV/atom
形成能
-2.1237
eV/atom
校正后总能量
-151.0569
eV
原始总能量
-151.0569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.9989
总磁矩
0.0009
μB

其他信息

原型 ID

A2B2C10D17_1_spg12

分解产物

RbNd6CoCl10 Nd2Co2Cl Rb2Nd6CoCl12

计算时间

2024-09-13 11:10:14.699734

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: agm009086451).

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 agm009086451
data_agm009086451
_cell_length_a     10.78882
_cell_length_b     10.78882
_cell_length_c     9.17987
_cell_angle_alpha  86.10680
_cell_angle_beta   86.10680
_cell_angle_gamma  107.95200
_cell_volume       1009.70640
_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 0.71978 0.28022 0.00000 1.00000
  Rb2 Rb 0.28022 0.71978 0.00000 1.00000
  Nd1 Nd 0.98784 0.30423 0.57081 1.00000
  Nd2 Nd 0.01216 0.69577 0.42919 1.00000
  Nd3 Nd 0.69577 0.01216 0.42919 1.00000
  Nd4 Nd 0.30423 0.98784 0.57081 1.00000
  Nd5 Nd 0.33757 0.33757 0.42559 1.00000
  Nd6 Nd 0.66243 0.66243 0.57441 1.00000
  Nd7 Nd 0.06463 0.06463 0.30619 1.00000
  Nd8 Nd 0.93537 0.93537 0.69381 1.00000
  Nd9 Nd 0.21181 0.21181 0.82641 1.00000
  Nd10 Nd 0.78819 0.78819 0.17359 1.00000
  Co1 Co 0.14412 0.14412 0.56715 1.00000
  Co2 Co 0.85588 0.85588 0.43285 1.00000
  Cl1 Cl 0.04700 0.37320 0.85273 1.00000
  Cl2 Cl 0.95300 0.62680 0.14727 1.00000
  Cl3 Cl 0.62680 0.95300 0.14727 1.00000
  Cl4 Cl 0.37320 0.04700 0.85273 1.00000
  Cl5 Cl 0.81481 0.48341 0.58977 1.00000
  Cl6 Cl 0.18519 0.51659 0.41023 1.00000
  Cl7 Cl 0.51659 0.18519 0.41023 1.00000
  Cl8 Cl 0.48341 0.81481 0.58977 1.00000
  Cl9 Cl 0.42842 0.42842 0.69885 1.00000
  Cl10 Cl 0.57158 0.57158 0.30115 1.00000
  Cl11 Cl 0.10691 0.75939 0.71074 1.00000
  Cl12 Cl 0.89309 0.24061 0.28926 1.00000
  Cl13 Cl 0.24061 0.89309 0.28926 1.00000
  Cl14 Cl 0.75939 0.10691 0.71074 1.00000
  Cl15 Cl 0.71610 0.71610 0.86895 1.00000
  Cl16 Cl 0.28390 0.28390 0.13105 1.00000
  Cl17 Cl 0.00000 0.00000 0.00000 1.00000
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