UC3S(NO4)2

Alexandria ALEX

Alex-ID: agm005259502 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

UC3S(NO4)2

Alex-ID

agm005259502

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

688.17

Å³

晶胞参数 a

7.8785

晶胞参数 b

7.8785

晶胞参数 c

12.0105

α 角

90.16

β 角

90.16

γ 角

112.62

组成

元素组成（原子分数）

组成信息

化学式

UC3S(NO4)2

2.00 · 6.7%

6.00 · 20.0%

2.00 · 6.7%

4.00 · 13.3%

16.00 · 53.3%

能量与稳定性

凸包上方能量

0.7705

eV/atom

形成能

-1.1310

eV/atom

校正后总能量

-231.2443

原始总能量

-218.6807

电子结构

间接带隙

0.2828

直接带隙

0.2856

费米能级态密度

10.3036

总磁矩

11.9864

μB

其他信息

原型 ID

ABC2D3E8_49_spg15

分解产物

SN UO3 CO2 N2 C

计算时间

2023-05-14 13:01:18.793936

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: agm005259502).

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 agm005259502
data_agm005259502
_cell_length_a     7.87853
_cell_length_b     7.87853
_cell_length_c     12.01054
_cell_angle_alpha  90.15797
_cell_angle_beta   90.15797
_cell_angle_gamma  112.61738
_cell_volume       688.16664
_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
  U1 U 0.07285 0.92715 0.75000 1.00000
  U2 U 0.92715 0.07285 0.25000 1.00000
  C1 C 0.93651 0.04761 0.98061 1.00000
  C2 C 0.06349 0.95239 0.01939 1.00000
  C3 C 0.95239 0.06349 0.51939 1.00000
  C4 C 0.04761 0.93651 0.48061 1.00000
  C5 C 0.35435 0.64565 0.75000 1.00000
  C6 C 0.64565 0.35435 0.25000 1.00000
  S1 S 0.47760 0.52240 0.75000 1.00000
  S2 S 0.52240 0.47760 0.25000 1.00000
  N1 N 0.26371 0.73629 0.75000 1.00000
  N2 N 0.73629 0.26371 0.25000 1.00000
  N3 N 0.72106 0.27894 0.75000 1.00000
  N4 N 0.27894 0.72106 0.25000 1.00000
  O1 O 0.27876 0.13496 0.74307 1.00000
  O2 O 0.72124 0.86504 0.25693 1.00000
  O3 O 0.86504 0.72124 0.75693 1.00000
  O4 O 0.13496 0.27876 0.24307 1.00000
  O5 O 0.07444 0.49578 0.98880 1.00000
  O6 O 0.92556 0.50422 0.01120 1.00000
  O7 O 0.50422 0.92556 0.51120 1.00000
  O8 O 0.49578 0.07444 0.48880 1.00000
  O9 O 0.92403 0.06367 0.87643 1.00000
  O10 O 0.07597 0.93633 0.12357 1.00000
  O11 O 0.93633 0.07597 0.62357 1.00000
  O12 O 0.06367 0.92403 0.37643 1.00000
  O13 O 0.14235 0.89946 0.94316 1.00000
  O14 O 0.85765 0.10054 0.05684 1.00000
  O15 O 0.10054 0.85765 0.55684 1.00000
  O16 O 0.89946 0.14235 0.44316 1.00000

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