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K2UC2S2NO8

Alexandria ALEX

Alex-ID: agm005281922 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
K2UC2S2NO8
Alex-ID
agm005281922
元素数
6
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,179.75
ų
晶胞参数 a
7.1961
Å
晶胞参数 b
11.7681
Å
晶胞参数 c
13.9568
Å
α 角
93.46
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
K2UC2S2NO8
K
8.00 · 12.5%
U
4.00 · 6.3%
C
8.00 · 12.5%
S
8.00 · 12.5%
N
4.00 · 6.3%
O
32.00 · 50.0%

能量与稳定性

凸包上方能量
0.0441
eV/atom
形成能
-2.1244
eV/atom
校正后总能量
-487.2152
eV
原始总能量
-459.4342
eV

电子结构

间接带隙
1.3125
eV
直接带隙
1.3125
eV
费米能级态密度
-0.0071
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2E2F8_25_spg14

分解产物

K4UC3O11 CS14 SN UO3 CO2 K2SO4

计算时间

2024-11-12 01:38:21

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: agm005281922).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005281922
data_agm005281922
_cell_length_a     7.19606
_cell_length_b     11.76805
_cell_length_c     13.95679
_cell_angle_alpha  93.46484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1179.75179
_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
  K1 K 0.57018 0.82286 0.85488 1.00000
  K2 K 0.42982 0.17714 0.14512 1.00000
  K3 K 0.07018 0.17714 0.64512 1.00000
  K4 K 0.92982 0.82286 0.35488 1.00000
  K5 K 0.84407 0.54051 0.64714 1.00000
  K6 K 0.15593 0.45949 0.35286 1.00000
  K7 K 0.34407 0.45949 0.85286 1.00000
  K8 K 0.65593 0.54051 0.14714 1.00000
  U1 U 0.86394 0.25566 0.96166 1.00000
  U2 U 0.13606 0.74434 0.03834 1.00000
  U3 U 0.36394 0.74434 0.53834 1.00000
  U4 U 0.63606 0.25566 0.46166 1.00000
  C1 C 0.90961 0.97629 0.97810 1.00000
  C2 C 0.09039 0.02371 0.02190 1.00000
  C3 C 0.40961 0.02371 0.52190 1.00000
  C4 C 0.59039 0.97629 0.47810 1.00000
  C5 C 0.97018 0.84716 0.65092 1.00000
  C6 C 0.02982 0.15284 0.34908 1.00000
  C7 C 0.47018 0.15284 0.84908 1.00000
  C8 C 0.52982 0.84716 0.15092 1.00000
  S1 S 0.85149 0.94564 0.70689 1.00000
  S2 S 0.14851 0.05436 0.29311 1.00000
  S3 S 0.35149 0.05436 0.79311 1.00000
  S4 S 0.64851 0.94564 0.20689 1.00000
  S5 S 0.82334 0.55064 0.90036 1.00000
  S6 S 0.17666 0.44936 0.09964 1.00000
  S7 S 0.32334 0.44936 0.59964 1.00000
  S8 S 0.67666 0.55064 0.40036 1.00000
  N1 N 0.55945 0.22560 0.89139 1.00000
  N2 N 0.44055 0.77440 0.10861 1.00000
  N3 N 0.05945 0.77440 0.60861 1.00000
  N4 N 0.94055 0.22560 0.39139 1.00000
  O1 O 0.46996 0.75559 0.65641 1.00000
  O2 O 0.53004 0.24441 0.34359 1.00000
  O3 O 0.96996 0.24441 0.84359 1.00000
  O4 O 0.03004 0.75559 0.15641 1.00000
  O5 O 0.29362 0.95197 0.54996 1.00000
  O6 O 0.70638 0.04803 0.45004 1.00000
  O7 O 0.79362 0.04803 0.95004 1.00000
  O8 O 0.20638 0.95197 0.04996 1.00000
  O9 O 0.97927 0.52465 0.83553 1.00000
  O10 O 0.02073 0.47535 0.16447 1.00000
  O11 O 0.47927 0.47535 0.66447 1.00000
  O12 O 0.52073 0.52465 0.33553 1.00000
  O13 O 0.75244 0.44349 0.94450 1.00000
  O14 O 0.24756 0.55651 0.05550 1.00000
  O15 O 0.25244 0.55651 0.55550 1.00000
  O16 O 0.74756 0.44349 0.44450 1.00000
  O17 O 0.89141 0.86897 0.97315 1.00000
  O18 O 0.10859 0.13103 0.02685 1.00000
  O19 O 0.39141 0.13103 0.52685 1.00000
  O20 O 0.60859 0.86897 0.47315 1.00000
  O21 O 0.24195 0.73521 0.91989 1.00000
  O22 O 0.75805 0.26479 0.08011 1.00000
  O23 O 0.74195 0.26479 0.58011 1.00000
  O24 O 0.25805 0.73521 0.41989 1.00000
  O25 O 0.66583 0.60248 0.85193 1.00000
  O26 O 0.33417 0.39752 0.14807 1.00000
  O27 O 0.16583 0.39752 0.64807 1.00000
  O28 O 0.83417 0.60248 0.35193 1.00000
  O29 O 0.88322 0.62829 0.98566 1.00000
  O30 O 0.11678 0.37171 0.01434 1.00000
  O31 O 0.38322 0.37171 0.51434 1.00000
  O32 O 0.61678 0.62829 0.48566 1.00000
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