CsUPNO9

Alexandria ALEX

Alex-ID: agm005242028 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CsUPNO9

Alex-ID

agm005242028

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

501.81

Å³

晶胞参数 a

7.1562

晶胞参数 b

8.2362

晶胞参数 c

9.6137

α 角

65.89

β 角

76.87

γ 角

80.27

组成

元素组成（原子分数）

组成信息

化学式

CsUPNO9

2.00 · 7.7%

18.00 · 69.2%

能量与稳定性

凸包上方能量

0.0479

eV/atom

形成能

-2.3950

eV/atom

校正后总能量

-202.5309

原始总能量

-189.8896

电子结构

间接带隙

0.1748

直接带隙

0.2008

费米能级态密度

5.7412

总磁矩

2.1931

μB

其他信息

原型 ID

ABCDE9_0_spg2

分解产物

CsO12 CsUN3O11 CsUP3O11 Cs2UP2O9 UO3

计算时间

2023-05-11 01:36:35.240170

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: agm005242028).

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 agm005242028
data_agm005242028
_cell_length_a     7.15624
_cell_length_b     8.23616
_cell_length_c     9.61367
_cell_angle_alpha  65.88520
_cell_angle_beta   76.86876
_cell_angle_gamma  80.27453
_cell_volume       501.80593
_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 0.32772 0.70362 0.79331 1.00000
  Cs2 Cs 0.67228 0.29638 0.20669 1.00000
  U1 U 0.75166 0.25273 0.70023 1.00000
  U2 U 0.24834 0.74727 0.29977 1.00000
  P1 P 0.72919 0.71009 0.40994 1.00000
  P2 P 0.27081 0.28991 0.59006 1.00000
  N1 N 0.78470 0.85587 0.85766 1.00000
  N2 N 0.21530 0.14413 0.14234 1.00000
  O1 O 0.69714 0.55257 0.56876 1.00000
  O2 O 0.30286 0.44743 0.43124 1.00000
  O3 O 0.68646 0.28431 0.88195 1.00000
  O4 O 0.31354 0.71569 0.11805 1.00000
  O5 O 0.93750 0.69377 0.32538 1.00000
  O6 O 0.06250 0.30623 0.67462 1.00000
  O7 O 0.58450 0.71944 0.30837 1.00000
  O8 O 0.41550 0.28056 0.69163 1.00000
  O9 O 0.62473 0.94580 0.82303 1.00000
  O10 O 0.37527 0.05420 0.17697 1.00000
  O11 O 0.81066 0.22023 0.51943 1.00000
  O12 O 0.18934 0.77977 0.48057 1.00000
  O13 O 0.92571 0.95069 0.82852 1.00000
  O14 O 0.07429 0.04931 0.17148 1.00000
  O15 O 0.67634 0.89009 0.43029 1.00000
  O16 O 0.32366 0.10991 0.56971 1.00000
  O17 O 0.80328 0.69147 0.91270 1.00000
  O18 O 0.19672 0.30853 0.08730 1.00000

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