RbCe9Nb(I5N2)3

Alexandria ALEX

Alex-ID: agm010852033 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

RbCe9Nb(I5N2)3

Alex-ID

agm010852033

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

2,133.34

Å³

晶胞参数 a

13.0277

晶胞参数 b

13.0277

晶胞参数 c

14.5142

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

RbCe9Nb(I5N2)3

2.00 · 3.1%

18.00 · 28.1%

2.00 · 3.1%

30.00 · 46.9%

12.00 · 18.8%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5146

eV/atom

校正后总能量

-367.7491

原始总能量

-367.7491

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

106.0447

总磁矩

18.0671

μB

其他信息

原型 ID

ABC6D9E15_0_spg176

分解产物

RbCe9Nb(I5N2)3

计算时间

2024-11-05 10:54:02.833318

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: agm010852033).

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 agm010852033
data_agm010852033
_cell_length_a     13.02772
_cell_length_b     13.02772
_cell_length_c     14.51420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       2133.34333
_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 0.00000 0.00000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.75000 1.00000
  Ce1 Ce 0.95510 0.41205 0.25000 1.00000
  Ce2 Ce 0.71979 0.19535 0.06981 1.00000
  Ce3 Ce 0.19535 0.47555 0.56981 1.00000
  Ce4 Ce 0.80465 0.52445 0.43019 1.00000
  Ce5 Ce 0.28021 0.80465 0.93019 1.00000
  Ce6 Ce 0.58795 0.54305 0.25000 1.00000
  Ce7 Ce 0.52445 0.71979 0.93019 1.00000
  Ce8 Ce 0.52445 0.71979 0.56981 1.00000
  Ce9 Ce 0.80465 0.52445 0.06981 1.00000
  Ce10 Ce 0.28021 0.80465 0.56981 1.00000
  Ce11 Ce 0.47555 0.28021 0.43019 1.00000
  Ce12 Ce 0.19535 0.47555 0.93019 1.00000
  Ce13 Ce 0.45695 0.04490 0.25000 1.00000
  Ce14 Ce 0.54305 0.95510 0.75000 1.00000
  Ce15 Ce 0.47555 0.28021 0.06981 1.00000
  Ce16 Ce 0.04490 0.58795 0.75000 1.00000
  Ce17 Ce 0.41205 0.45695 0.75000 1.00000
  Ce18 Ce 0.71979 0.19535 0.43019 1.00000
  Nb1 Nb 0.66667 0.33333 0.25000 1.00000
  Nb2 Nb 0.33333 0.66667 0.75000 1.00000
  I1 I 0.13386 0.61140 0.09325 1.00000
  I2 I 0.06055 0.32474 0.75000 1.00000
  I3 I 0.86614 0.38860 0.59325 1.00000
  I4 I 0.75467 0.01239 0.59395 1.00000
  I5 I 0.67526 0.73581 0.75000 1.00000
  I6 I 0.01239 0.25772 0.09395 1.00000
  I7 I 0.98761 0.74228 0.90605 1.00000
  I8 I 0.61140 0.47753 0.59325 1.00000
  I9 I 0.73581 0.06055 0.25000 1.00000
  I10 I 0.32474 0.26419 0.25000 1.00000
  I11 I 0.86614 0.38860 0.90675 1.00000
  I12 I 0.98761 0.74228 0.59395 1.00000
  I13 I 0.38860 0.52247 0.09325 1.00000
  I14 I 0.26419 0.93945 0.75000 1.00000
  I15 I 0.13386 0.61140 0.40675 1.00000
  I16 I 0.93945 0.67526 0.25000 1.00000
  I17 I 0.24533 0.98761 0.09395 1.00000
  I18 I 0.01239 0.25772 0.40605 1.00000
  I19 I 0.25772 0.24533 0.59395 1.00000
  I20 I 0.52247 0.13386 0.59325 1.00000
  I21 I 0.61140 0.47753 0.90675 1.00000
  I22 I 0.74228 0.75467 0.09395 1.00000
  I23 I 0.24533 0.98761 0.40605 1.00000
  I24 I 0.38860 0.52247 0.40675 1.00000
  I25 I 0.47753 0.86614 0.09325 1.00000
  I26 I 0.75467 0.01239 0.90605 1.00000
  I27 I 0.25772 0.24533 0.90605 1.00000
  I28 I 0.47753 0.86614 0.40675 1.00000
  I29 I 0.74228 0.75467 0.40605 1.00000
  I30 I 0.52247 0.13386 0.90675 1.00000
  N1 N 0.37166 0.56438 0.84787 1.00000
  N2 N 0.37166 0.56438 0.65213 1.00000
  N3 N 0.43562 0.80727 0.84787 1.00000
  N4 N 0.80727 0.37166 0.34787 1.00000
  N5 N 0.56438 0.19273 0.34787 1.00000
  N6 N 0.56438 0.19273 0.15213 1.00000
  N7 N 0.19273 0.62834 0.84787 1.00000
  N8 N 0.62834 0.43562 0.34787 1.00000
  N9 N 0.80727 0.37166 0.15213 1.00000
  N10 N 0.19273 0.62834 0.65213 1.00000
  N11 N 0.62834 0.43562 0.15213 1.00000
  N12 N 0.43562 0.80727 0.65213 1.00000

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