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KUP3O11

Alexandria ALEX

Alex-ID: agm021683398 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
KUP3O11
Alex-ID
agm021683398
元素数
4
位点数
64
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,013.35
ų
晶胞参数 a
10.7982
Å
晶胞参数 b
7.1519
Å
晶胞参数 c
13.6189
Å
α 角
74.47
°
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
KUP3O11
K
4.00 · 6.3%
U
4.00 · 6.3%
P
12.00 · 18.8%
O
44.00 · 68.8%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-2.9032
eV/atom
校正后总能量
-518.4457
eV
原始总能量
-487.5450
eV

电子结构

间接带隙
2.3857
eV
直接带隙
2.4038
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D11_18_spg14

分解产物

KUP3O11

计算时间

2024-10-16 01:54:50.160802

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: agm021683398).

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 agm021683398
data_agm021683398
_cell_length_a     10.79823
_cell_length_b     7.15192
_cell_length_c     13.61888
_cell_angle_alpha  74.46826
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1013.35123
_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 0.49239 0.09694 0.12221 1.00000
  K2 K 0.99239 0.90306 0.37779 1.00000
  K3 K 0.50761 0.90306 0.87779 1.00000
  K4 K 0.00761 0.09694 0.62221 1.00000
  U1 U 0.70633 0.32941 0.29894 1.00000
  U2 U 0.20633 0.67059 0.20106 1.00000
  U3 U 0.79367 0.32941 0.79894 1.00000
  U4 U 0.29367 0.67059 0.70106 1.00000
  P1 P 0.77693 0.77963 0.08983 1.00000
  P2 P 0.22307 0.22037 0.91017 1.00000
  P3 P 0.14959 0.83339 0.91141 1.00000
  P4 P 0.72307 0.77963 0.58983 1.00000
  P5 P 0.85041 0.16661 0.08859 1.00000
  P6 P 0.35041 0.83339 0.41141 1.00000
  P7 P 0.64959 0.16661 0.58859 1.00000
  P8 P 0.12355 0.21954 0.11424 1.00000
  P9 P 0.27693 0.22037 0.41017 1.00000
  P10 P 0.87645 0.78046 0.88576 1.00000
  P11 P 0.37645 0.21954 0.61424 1.00000
  P12 P 0.62355 0.78046 0.38576 1.00000
  O1 O 0.65872 0.86757 0.04251 1.00000
  O2 O 0.68242 0.61252 0.35761 1.00000
  O3 O 0.75504 0.23733 0.64140 1.00000
  O4 O 0.37344 0.25989 0.49330 1.00000
  O5 O 0.62656 0.74011 0.50670 1.00000
  O6 O 0.72335 0.59644 0.67473 1.00000
  O7 O 0.12656 0.25989 0.99330 1.00000
  O8 O 0.35777 0.06641 0.36752 1.00000
  O9 O 0.47645 0.77073 0.36542 1.00000
  O10 O 0.87344 0.74011 0.00670 1.00000
  O11 O 0.36339 0.72640 0.15652 1.00000
  O12 O 0.84128 0.86757 0.54251 1.00000
  O13 O 0.31758 0.38748 0.64239 1.00000
  O14 O 0.14223 0.06641 0.86752 1.00000
  O15 O 0.24496 0.76267 0.35860 1.00000
  O16 O 0.81758 0.61252 0.85761 1.00000
  O17 O 0.74496 0.23733 0.14140 1.00000
  O18 O 0.15872 0.13243 0.45749 1.00000
  O19 O 0.14559 0.77730 0.02556 1.00000
  O20 O 0.77665 0.59644 0.17473 1.00000
  O21 O 0.85777 0.93359 0.13248 1.00000
  O22 O 0.34128 0.13243 0.95749 1.00000
  O23 O 0.94999 0.36062 0.75063 1.00000
  O24 O 0.63661 0.27360 0.84348 1.00000
  O25 O 0.44999 0.63938 0.74937 1.00000
  O26 O 0.32941 0.02015 0.66759 1.00000
  O27 O 0.82941 0.97985 0.83241 1.00000
  O28 O 0.02355 0.77073 0.86542 1.00000
  O29 O 0.85441 0.22270 0.97444 1.00000
  O30 O 0.17059 0.02015 0.16759 1.00000
  O31 O 0.22335 0.40356 0.82527 1.00000
  O32 O 0.05001 0.63938 0.24937 1.00000
  O33 O 0.67059 0.97985 0.33241 1.00000
  O34 O 0.86339 0.27360 0.34348 1.00000
  O35 O 0.13661 0.72640 0.65652 1.00000
  O36 O 0.55001 0.36062 0.25063 1.00000
  O37 O 0.97645 0.22927 0.13458 1.00000
  O38 O 0.25504 0.76267 0.85860 1.00000
  O39 O 0.64559 0.22270 0.47444 1.00000
  O40 O 0.18242 0.38748 0.14239 1.00000
  O41 O 0.35441 0.77730 0.52556 1.00000
  O42 O 0.64223 0.93359 0.63248 1.00000
  O43 O 0.52355 0.22927 0.63458 1.00000
  O44 O 0.27665 0.40356 0.32527 1.00000
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