Cs2PrNb6(Br5O)3

Alexandria ALEX

Alex-ID: agm010876012 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式

Cs2PrNb6(Br5O)3

Alex-ID

agm010876012

元素数

位点数

空间群

P-31c (#163)

晶系

trigonal

体积

1,526.98

Å³

晶胞参数 a

9.6789

晶胞参数 b

9.6789

晶胞参数 c

18.8213

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

Cs2PrNb6(Br5O)3

4.00 · 7.4%

2.00 · 3.7%

12.00 · 22.2%

30.00 · 55.6%

6.00 · 11.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.5405

eV/atom

校正后总能量

-296.9464

原始总能量

-292.7326

电子结构

间接带隙

1.1610

直接带隙

1.1719

费米能级态密度

-0.1593

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6E15_0_spg15

分解产物

Cs2PrNb6(Br5O)3

计算时间

2024-09-13 12:48:00.335991

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: agm010876012).

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 agm010876012
data_agm010876012
_cell_length_a     9.67891
_cell_length_b     9.67891
_cell_length_c     18.82127
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1526.97815
_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 0.33333 0.66667 0.95973 1.00000
  Cs2 Cs 0.66667 0.33333 0.04027 1.00000
  Cs3 Cs 0.33333 0.66667 0.54027 1.00000
  Cs4 Cs 0.66667 0.33333 0.45973 1.00000
  Pr1 Pr 0.33333 0.66667 0.25000 1.00000
  Pr2 Pr 0.66667 0.33333 0.75000 1.00000
  Nb1 Nb 0.80771 0.82582 0.18796 1.00000
  Nb2 Nb 0.01812 0.19229 0.18796 1.00000
  Nb3 Nb 0.19229 0.01812 0.68796 1.00000
  Nb4 Nb 0.01812 0.82582 0.31204 1.00000
  Nb5 Nb 0.98188 0.17418 0.68796 1.00000
  Nb6 Nb 0.82582 0.80771 0.68796 1.00000
  Nb7 Nb 0.80771 0.98188 0.31204 1.00000
  Nb8 Nb 0.17418 0.98188 0.18796 1.00000
  Nb9 Nb 0.98188 0.80771 0.81204 1.00000
  Nb10 Nb 0.17418 0.19229 0.31204 1.00000
  Nb11 Nb 0.19229 0.17418 0.81204 1.00000
  Nb12 Nb 0.82582 0.01812 0.81204 1.00000
  Br1 Br 0.47491 0.39786 0.87735 1.00000
  Br2 Br 0.60214 0.52509 0.62265 1.00000
  Br3 Br 0.79825 0.01870 0.09144 1.00000
  Br4 Br 0.52509 0.92295 0.37735 1.00000
  Br5 Br 0.21256 0.42512 0.75000 1.00000
  Br6 Br 0.92295 0.39786 0.62265 1.00000
  Br7 Br 0.47491 0.07705 0.62265 1.00000
  Br8 Br 0.79825 0.77955 0.40856 1.00000
  Br9 Br 0.98130 0.20175 0.40856 1.00000
  Br10 Br 0.01870 0.22045 0.90856 1.00000
  Br11 Br 0.77955 0.98130 0.59144 1.00000
  Br12 Br 0.52509 0.60214 0.12265 1.00000
  Br13 Br 0.20175 0.98130 0.90856 1.00000
  Br14 Br 0.57488 0.78744 0.75000 1.00000
  Br15 Br 0.42512 0.21256 0.25000 1.00000
  Br16 Br 0.39786 0.47491 0.37735 1.00000
  Br17 Br 0.21256 0.78744 0.75000 1.00000
  Br18 Br 0.22045 0.01870 0.40856 1.00000
  Br19 Br 0.92295 0.52509 0.87735 1.00000
  Br20 Br 0.78744 0.21256 0.25000 1.00000
  Br21 Br 0.07705 0.60214 0.37735 1.00000
  Br22 Br 0.98130 0.77955 0.09144 1.00000
  Br23 Br 0.77955 0.79825 0.90856 1.00000
  Br24 Br 0.39786 0.92295 0.12265 1.00000
  Br25 Br 0.60214 0.07705 0.87735 1.00000
  Br26 Br 0.01870 0.79825 0.59144 1.00000
  Br27 Br 0.20175 0.22045 0.59144 1.00000
  Br28 Br 0.78744 0.57488 0.25000 1.00000
  Br29 Br 0.07705 0.47491 0.12265 1.00000
  Br30 Br 0.22045 0.20175 0.09144 1.00000
  O1 O 0.81834 0.18166 0.75000 1.00000
  O2 O 0.36333 0.18166 0.75000 1.00000
  O3 O 0.81834 0.63667 0.75000 1.00000
  O4 O 0.18166 0.36333 0.25000 1.00000
  O5 O 0.18166 0.81834 0.25000 1.00000
  O6 O 0.63667 0.81834 0.25000 1.00000

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