LiU4P3O20

Alexandria ALEX

Alex-ID: agm005277334 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

LiU4P3O20

Alex-ID

agm005277334

元素数

位点数

112

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,703.46

Å³

晶胞参数 a

9.9925

晶胞参数 b

9.9862

晶胞参数 c

17.7745

α 角

73.83

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

LiU4P3O20

4.00 · 3.6%

16.00 · 14.3%

12.00 · 10.7%

80.00 · 71.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-3.2332

eV/atom

校正后总能量

-1,011.9640

原始总能量

-955.7808

电子结构

间接带隙

1.8423

直接带隙

1.8432

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D20_1_spg14

分解产物

LiU4P3O20

计算时间

2023-05-01 04:28:27.579255

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: agm005277334).

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 agm005277334
data_agm005277334
_cell_length_a     9.99252
_cell_length_b     9.98616
_cell_length_c     17.77451
_cell_angle_alpha  73.82592
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1703.46090
_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
  Li1 Li 0.37123 0.67286 0.91171 1.00000
  Li2 Li 0.62877 0.32714 0.08829 1.00000
  Li3 Li 0.87123 0.32714 0.58829 1.00000
  Li4 Li 0.12877 0.67286 0.41171 1.00000
  U1 U 0.62361 0.02788 0.69259 1.00000
  U2 U 0.12361 0.97212 0.80741 1.00000
  U3 U 0.88420 0.60427 0.05929 1.00000
  U4 U 0.63386 0.91298 0.94195 1.00000
  U5 U 0.87492 0.46936 0.31032 1.00000
  U6 U 0.37639 0.97212 0.30741 1.00000
  U7 U 0.61580 0.60427 0.55929 1.00000
  U8 U 0.62508 0.46936 0.81032 1.00000
  U9 U 0.12508 0.53064 0.68968 1.00000
  U10 U 0.38420 0.39573 0.44071 1.00000
  U11 U 0.36614 0.08702 0.05805 1.00000
  U12 U 0.37492 0.53064 0.18968 1.00000
  U13 U 0.11580 0.39573 0.94071 1.00000
  U14 U 0.86614 0.91298 0.44195 1.00000
  U15 U 0.87639 0.02788 0.19259 1.00000
  U16 U 0.13386 0.08702 0.55805 1.00000
  P1 P 0.12558 0.74664 0.25455 1.00000
  P2 P 0.62558 0.25336 0.24545 1.00000
  P3 P 0.62730 0.81181 0.13120 1.00000
  P4 P 0.37707 0.30775 0.63041 1.00000
  P5 P 0.87707 0.69225 0.86959 1.00000
  P6 P 0.87270 0.81181 0.63120 1.00000
  P7 P 0.12730 0.18819 0.36880 1.00000
  P8 P 0.37270 0.18819 0.86880 1.00000
  P9 P 0.62293 0.69225 0.36959 1.00000
  P10 P 0.37442 0.74664 0.75455 1.00000
  P11 P 0.12293 0.30775 0.13041 1.00000
  P12 P 0.87442 0.25336 0.74545 1.00000
  O1 O 0.28853 0.12280 0.81623 1.00000
  O2 O 0.71336 0.19390 0.18915 1.00000
  O3 O 0.86857 0.98022 0.30416 1.00000
  O4 O 0.74868 0.48047 0.55868 1.00000
  O5 O 0.28180 0.37134 0.67854 1.00000
  O6 O 0.53850 0.36906 0.18884 1.00000
  O7 O 0.48473 0.72477 0.55999 1.00000
  O8 O 0.63143 0.98022 0.80416 1.00000
  O9 O 0.62721 0.41428 0.91610 1.00000
  O10 O 0.49004 0.22039 0.05787 1.00000
  O11 O 0.38229 0.46760 0.30113 1.00000
  O12 O 0.96097 0.57635 0.92843 1.00000
  O13 O 0.03488 0.86223 0.20413 1.00000
  O14 O 0.78438 0.31812 0.79669 1.00000
  O15 O 0.37807 0.92217 0.41259 1.00000
  O16 O 0.96512 0.13777 0.79587 1.00000
  O17 O 0.71147 0.87720 0.18377 1.00000
  O18 O 0.24868 0.51953 0.94132 1.00000
  O19 O 0.24556 0.95532 0.05859 1.00000
  O20 O 0.98473 0.27523 0.94001 1.00000
  O21 O 0.53129 0.80233 0.31708 1.00000
  O22 O 0.75444 0.04468 0.94141 1.00000
  O23 O 0.13143 0.01978 0.69584 1.00000
  O24 O 0.99004 0.77961 0.44213 1.00000
  O25 O 0.51527 0.27523 0.44001 1.00000
  O26 O 0.37279 0.58572 0.08390 1.00000
  O27 O 0.03129 0.19767 0.18292 1.00000
  O28 O 0.25444 0.95532 0.55859 1.00000
  O29 O 0.12721 0.58572 0.58390 1.00000
  O30 O 0.46097 0.42365 0.57157 1.00000
  O31 O 0.75132 0.48047 0.05868 1.00000
  O32 O 0.95884 0.92512 0.57210 1.00000
  O33 O 0.50996 0.77961 0.94213 1.00000
  O34 O 0.29948 0.24528 0.57125 1.00000
  O35 O 0.03973 0.30730 0.32082 1.00000
  O36 O 0.71562 0.31812 0.29669 1.00000
  O37 O 0.53973 0.69270 0.17918 1.00000
  O38 O 0.79948 0.75472 0.92875 1.00000
  O39 O 0.62193 0.07783 0.58741 1.00000
  O40 O 0.71820 0.62866 0.32146 1.00000
  O41 O 0.04116 0.07488 0.42790 1.00000
  O42 O 0.21336 0.80610 0.31085 1.00000
  O43 O 0.46150 0.63094 0.81116 1.00000
  O44 O 0.20052 0.24528 0.07125 1.00000
  O45 O 0.28664 0.80610 0.81085 1.00000
  O46 O 0.54116 0.92512 0.07210 1.00000
  O47 O 0.28438 0.68188 0.70331 1.00000
  O48 O 0.21820 0.37134 0.17854 1.00000
  O49 O 0.21147 0.12280 0.31623 1.00000
  O50 O 0.28057 0.23714 0.92757 1.00000
  O51 O 0.03903 0.42365 0.07157 1.00000
  O52 O 0.78853 0.87720 0.68377 1.00000
  O53 O 0.00996 0.22039 0.55787 1.00000
  O54 O 0.25132 0.51953 0.44132 1.00000
  O55 O 0.03850 0.63094 0.31116 1.00000
  O56 O 0.96150 0.36906 0.68884 1.00000
  O57 O 0.88229 0.53240 0.19887 1.00000
  O58 O 0.61771 0.53240 0.69887 1.00000
  O59 O 0.53903 0.57635 0.42843 1.00000
  O60 O 0.01527 0.72477 0.05999 1.00000
  O61 O 0.46027 0.30730 0.82082 1.00000
  O62 O 0.46512 0.86223 0.70413 1.00000
  O63 O 0.53488 0.13777 0.29587 1.00000
  O64 O 0.96027 0.69270 0.67918 1.00000
  O65 O 0.87807 0.07783 0.08741 1.00000
  O66 O 0.45884 0.07488 0.92790 1.00000
  O67 O 0.21943 0.23714 0.42757 1.00000
  O68 O 0.74556 0.04468 0.44141 1.00000
  O69 O 0.70052 0.75472 0.42875 1.00000
  O70 O 0.78180 0.62866 0.82146 1.00000
  O71 O 0.36857 0.01978 0.19584 1.00000
  O72 O 0.21562 0.68188 0.20331 1.00000
  O73 O 0.96871 0.80233 0.81708 1.00000
  O74 O 0.87279 0.41428 0.41610 1.00000
  O75 O 0.46871 0.19767 0.68292 1.00000
  O76 O 0.11771 0.46760 0.80113 1.00000
  O77 O 0.78057 0.76286 0.57243 1.00000
  O78 O 0.12193 0.92217 0.91259 1.00000
  O79 O 0.71943 0.76286 0.07243 1.00000
  O80 O 0.78664 0.19390 0.68915 1.00000

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