U2H12C2S3(NO8)2

Alexandria ALEX

Alex-ID: agm005266594 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

U2H12C2S3(NO8)2

Alex-ID

agm005266594

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

867.62

Å³

晶胞参数 a

8.7297

晶胞参数 b

9.9791

晶胞参数 c

10.0260

α 角

89.71

β 角

83.59

γ 角

88.42

组成

元素组成（原子分数）

组成信息

化学式

U2H12C2S3(NO8)2

4.00 · 5.4%

24.00 · 32.4%

4.00 · 5.4%

6.00 · 8.1%

4.00 · 5.4%

32.00 · 43.2%

能量与稳定性

凸包上方能量

0.0730

eV/atom

形成能

-1.7462

eV/atom

校正后总能量

-504.2602

原始总能量

-477.8061

电子结构

间接带隙

1.8835

直接带隙

1.8851

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C2D3E12F16_0_spg1

分解产物

H18SO12 H8S(NO2)2 H2O CS14 UO3 CO2

计算时间

2023-05-30 09:51:33.045625

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: agm005266594).

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 agm005266594
data_agm005266594
_cell_length_a     8.72972
_cell_length_b     9.97912
_cell_length_c     10.02603
_cell_angle_alpha  89.71153
_cell_angle_beta   83.59135
_cell_angle_gamma  88.41601
_cell_volume       867.62491
_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 0.49646 0.86993 0.47999 1.00000
  U2 U 0.74042 0.36729 0.34213 1.00000
  U3 U 0.49719 0.26215 0.86671 1.00000
  U4 U 0.73864 0.75049 0.95294 1.00000
  H1 H 0.11594 0.36884 0.56504 1.00000
  H2 H 0.94137 0.44654 0.60368 1.00000
  H3 H 0.03207 0.37884 0.72663 1.00000
  H4 H 0.24293 0.50615 0.01502 1.00000
  H5 H 0.25095 0.67547 0.02155 1.00000
  H6 H 0.08555 0.60024 0.06966 1.00000
  H7 H 0.03954 0.14216 0.99423 1.00000
  H8 H 0.93440 0.02224 0.07214 1.00000
  H9 H 0.11011 0.98270 0.99391 1.00000
  H10 H 0.95453 0.87691 0.51950 1.00000
  H11 H 0.97900 0.86352 0.68488 1.00000
  H12 H 0.12984 0.88478 0.56727 1.00000
  H13 H 0.24503 0.53374 0.67959 1.00000
  H14 H 0.06310 0.61900 0.72539 1.00000
  H15 H 0.14346 0.60817 0.55215 1.00000
  H16 H 0.19420 0.48774 0.25484 1.00000
  H17 H 0.20533 0.66672 0.26649 1.00000
  H18 H 0.37227 0.56763 0.20409 1.00000
  H19 H 0.23899 0.10888 0.14811 1.00000
  H20 H 0.11813 0.98579 0.23368 1.00000
  H21 H 0.05496 0.15830 0.23439 1.00000
  H22 H 0.02832 0.10921 0.51885 1.00000
  H23 H 0.06883 0.09039 0.68926 1.00000
  H24 H 0.87383 0.08176 0.64844 1.00000
  C1 C 0.13064 0.55696 0.64939 1.00000
  C2 C 0.24685 0.57756 0.20912 1.00000
  C3 C 0.12005 0.07924 0.17601 1.00000
  C4 C 0.99508 0.05901 0.61435 1.00000
  S1 S 0.38979 0.22654 0.52789 1.00000
  S2 S 0.38436 0.91229 0.84410 1.00000
  S3 S 0.84135 0.71666 0.29280 1.00000
  S4 S 0.62333 0.56391 0.66187 1.00000
  S5 S 0.85544 0.39589 0.98094 1.00000
  S6 S 0.61770 0.06271 0.16180 1.00000
  N1 N 0.04943 0.42940 0.63524 1.00000
  N2 N 0.20357 0.59105 0.06960 1.00000
  N3 N 0.04629 0.05539 0.05098 1.00000
  N4 N 0.01584 0.91145 0.59540 1.00000
  O1 O 0.72849 0.47486 0.57182 1.00000
  O2 O 0.88626 0.37904 0.12379 1.00000
  O3 O 0.87246 0.57404 0.33030 1.00000
  O4 O 0.55468 0.25261 0.48013 1.00000
  O5 O 0.71737 0.15590 0.22596 1.00000
  O6 O 0.90745 0.28877 0.40428 1.00000
  O7 O 0.58036 0.45093 0.27753 1.00000
  O8 O 0.87789 0.72762 0.14233 1.00000
  O9 O 0.88570 0.53860 0.93950 1.00000
  O10 O 0.72033 0.65040 0.73785 1.00000
  O11 O 0.67348 0.74919 0.32744 1.00000
  O12 O 0.94042 0.80570 0.35682 1.00000
  O13 O 0.52228 0.48210 0.75746 1.00000
  O14 O 0.52635 0.64909 0.58126 1.00000
  O15 O 0.66572 0.93456 0.54077 1.00000
  O16 O 0.51662 0.99030 0.26476 1.00000
  O17 O 0.31767 0.80737 0.43174 1.00000
  O18 O 0.36659 0.07896 0.51615 1.00000
  O19 O 0.35907 0.87330 0.70484 1.00000
  O20 O 0.27611 0.84269 0.94183 1.00000
  O21 O 0.35481 0.05994 0.86093 1.00000
  O22 O 0.54935 0.88146 0.86298 1.00000
  O23 O 0.68953 0.36989 0.97067 1.00000
  O24 O 0.95978 0.30559 0.89537 1.00000
  O25 O 0.57747 0.66839 0.04117 1.00000
  O26 O 0.90608 0.82873 0.86228 1.00000
  O27 O 0.33112 0.34488 0.96072 1.00000
  O28 O 0.65710 0.17934 0.77006 1.00000
  O29 O 0.36142 0.26305 0.67408 1.00000
  O30 O 0.52011 0.13776 0.07316 1.00000
  O31 O 0.72306 0.96553 0.07965 1.00000
  O32 O 0.28080 0.30171 0.45432 1.00000

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