CsPr9Zr(N2Cl5)3

Alexandria ALEX

Alex-ID: agm010853797 · 空间群: P6_3/m (#176)

Alexandria Database API

基础信息

化学式

CsPr9Zr(N2Cl5)3

Alex-ID

agm010853797

元素数

位点数

空间群

P6_3/m (#176)

晶系

hexagonal

体积

1,669.47

Å³

晶胞参数 a

11.9284

晶胞参数 b

13.5464

晶胞参数 c

11.9288

α 角

90.00

β 角

119.99

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

CsPr9Zr(N2Cl5)3

2.00 · 3.1%

18.00 · 28.1%

2.00 · 3.1%

12.00 · 18.8%

30.00 · 46.9%

能量与稳定性

凸包上方能量

0.0479

eV/atom

形成能

-2.3228

eV/atom

校正后总能量

-386.6269

原始总能量

-386.6269

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.3694

总磁矩

2.3774

μB

其他信息

原型 ID

ABC6D9E15_0_spg176

分解产物

CsN2Cl Pr2NCl3 PrZr4N6 CsPr2Cl7 Cs2PrCl5

计算时间

2025-01-24 20:43:33

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: agm010853797).

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 agm010853797
data_agm010853797
_cell_length_a     11.92839
_cell_length_b     13.54638
_cell_length_c     11.92876
_cell_angle_alpha  90.00000
_cell_angle_beta   119.98931
_cell_angle_gamma  90.00000
_cell_volume       1669.46649
_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
  Cs1 Cs 0.99999 0.25000 0.50005 1.00000
  Cs2 Cs 0.00001 0.75000 0.49995 1.00000
  Pr1 Pr 0.56486 0.25000 0.48793 1.00000
  Pr2 Pr 0.54867 0.05933 0.22519 1.00000
  Pr3 Pr 0.72531 0.55935 0.67651 1.00000
  Pr4 Pr 0.27469 0.44065 0.32349 1.00000
  Pr5 Pr 0.45133 0.94067 0.77481 1.00000
  Pr6 Pr 0.01198 0.25000 0.07698 1.00000
  Pr7 Pr 0.82355 0.94063 0.04874 1.00000
  Pr8 Pr 0.82355 0.55937 0.04874 1.00000
  Pr9 Pr 0.27469 0.05935 0.32349 1.00000
  Pr10 Pr 0.45133 0.55933 0.77481 1.00000
  Pr11 Pr 0.17645 0.44063 0.95126 1.00000
  Pr12 Pr 0.72531 0.94065 0.67651 1.00000
  Pr13 Pr 0.42308 0.25000 0.93512 1.00000
  Pr14 Pr 0.57692 0.75000 0.06488 1.00000
  Pr15 Pr 0.17645 0.05937 0.95126 1.00000
  Pr16 Pr 0.43514 0.75000 0.51207 1.00000
  Pr17 Pr 0.98802 0.75000 0.92302 1.00000
  Pr18 Pr 0.54867 0.44067 0.22519 1.00000
  Zr1 Zr 0.33329 0.25000 0.16668 1.00000
  Zr2 Zr 0.66671 0.75000 0.83332 1.00000
  N1 N 0.82221 0.85820 0.87529 1.00000
  N2 N 0.82221 0.64180 0.87529 1.00000
  N3 N 0.62474 0.85820 0.94685 1.00000
  N4 N 0.44678 0.35821 0.32215 1.00000
  N5 N 0.37526 0.35820 0.05315 1.00000
  N6 N 0.37526 0.14180 0.05315 1.00000
  N7 N 0.55322 0.85821 0.67785 1.00000
  N8 N 0.17779 0.35820 0.12471 1.00000
  N9 N 0.44678 0.14179 0.32215 1.00000
  N10 N 0.55322 0.64179 0.67785 1.00000
  N11 N 0.17779 0.14180 0.12471 1.00000
  N12 N 0.62474 0.64180 0.94685 1.00000
  Cl1 Cl 0.52343 0.09306 0.63789 1.00000
  Cl2 Cl 0.73070 0.75000 0.56237 1.00000
  Cl3 Cl 0.47657 0.59306 0.36211 1.00000
  Cl4 Cl 0.74506 0.59843 0.25845 1.00000
  Cl5 Cl 0.93756 0.75000 0.16831 1.00000
  Cl6 Cl 0.75841 0.09837 0.51325 1.00000
  Cl7 Cl 0.24159 0.90163 0.48675 1.00000
  Cl8 Cl 0.13761 0.59301 0.11441 1.00000
  Cl9 Cl 0.66823 0.25000 0.23079 1.00000
  Cl10 Cl 0.06244 0.25000 0.83169 1.00000
  Cl11 Cl 0.47657 0.90694 0.36211 1.00000
  Cl12 Cl 0.24159 0.59837 0.48675 1.00000
  Cl13 Cl 0.86239 0.09301 0.88559 1.00000
  Cl14 Cl 0.33177 0.75000 0.76921 1.00000
  Cl15 Cl 0.52343 0.40694 0.63789 1.00000
  Cl16 Cl 0.26930 0.25000 0.43763 1.00000
  Cl17 Cl 0.25494 0.09843 0.74155 1.00000
  Cl18 Cl 0.75841 0.40163 0.51325 1.00000
  Cl19 Cl 0.01339 0.59840 0.75484 1.00000
  Cl20 Cl 0.38547 0.59302 0.02311 1.00000
  Cl21 Cl 0.13761 0.90699 0.11441 1.00000
  Cl22 Cl 0.98661 0.09840 0.24516 1.00000
  Cl23 Cl 0.25494 0.40157 0.74155 1.00000
  Cl24 Cl 0.86239 0.40699 0.88559 1.00000
  Cl25 Cl 0.61453 0.09302 0.97689 1.00000
  Cl26 Cl 0.74506 0.90157 0.25845 1.00000
  Cl27 Cl 0.01339 0.90160 0.75484 1.00000
  Cl28 Cl 0.61453 0.40698 0.97689 1.00000
  Cl29 Cl 0.98661 0.40160 0.24516 1.00000
  Cl30 Cl 0.38547 0.90698 0.02311 1.00000

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