U(PO3)4

Alexandria ALEX

Alex-ID: agm005222623 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

U(PO3)4

Alex-ID

agm005222623

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

919.16

Å³

晶胞参数 a

8.2934

晶胞参数 b

8.8427

晶胞参数 c

14.7364

α 角

78.50

β 角

74.62

γ 角

62.33

组成

元素组成（原子分数）

组成信息

化学式

U(PO3)4

4.00 · 5.9%

16.00 · 23.5%

48.00 · 70.6%

能量与稳定性

凸包上方能量

0.0014

eV/atom

形成能

-2.8308

eV/atom

校正后总能量

-562.1989

原始总能量

-528.4890

电子结构

间接带隙

0.0573

直接带隙

0.0608

费米能级态密度

33.8133

总磁矩

8.0000

μB

其他信息

原型 ID

AB4C12_39_spg2

分解产物

U(PO3)4

计算时间

2023-03-30 01:26:13.227116

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: agm005222623).

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 agm005222623
data_agm005222623
_cell_length_a     8.29343
_cell_length_b     8.84270
_cell_length_c     14.73640
_cell_angle_alpha  78.49747
_cell_angle_beta   74.61848
_cell_angle_gamma  62.33161
_cell_volume       919.16399
_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 0.62568 0.66927 0.60955 1.00000
  U2 U 0.37432 0.33073 0.39045 1.00000
  U3 U 0.90323 0.84197 0.88854 1.00000
  U4 U 0.09677 0.15803 0.11146 1.00000
  P1 P 0.24688 0.01120 0.74236 1.00000
  P2 P 0.75312 0.98880 0.25764 1.00000
  P3 P 0.29934 0.47245 0.74767 1.00000
  P4 P 0.70066 0.52755 0.25233 1.00000
  P5 P 0.60411 0.86594 0.13154 1.00000
  P6 P 0.39589 0.13406 0.86846 1.00000
  P7 P 0.88805 0.64677 0.36166 1.00000
  P8 P 0.11195 0.35323 0.63834 1.00000
  P9 P 0.87687 0.91672 0.63204 1.00000
  P10 P 0.12313 0.08328 0.36796 1.00000
  P11 P 0.25969 0.72763 0.02015 1.00000
  P12 P 0.74031 0.27237 0.97985 1.00000
  P13 P 0.62754 0.62345 0.87565 1.00000
  P14 P 0.37246 0.37655 0.12435 1.00000
  P15 P 0.23992 0.74555 0.49417 1.00000
  P16 P 0.76008 0.25445 0.50583 1.00000
  O1 O 0.78018 0.64836 0.89763 1.00000
  O2 O 0.21982 0.35164 0.10237 1.00000
  O3 O 0.34131 0.57271 0.09849 1.00000
  O4 O 0.65869 0.42729 0.90151 1.00000
  O5 O 0.79210 0.70933 0.45773 1.00000
  O6 O 0.20790 0.29067 0.54227 1.00000
  O7 O 0.85925 0.09907 0.57963 1.00000
  O8 O 0.14075 0.90093 0.42037 1.00000
  O9 O 0.74331 0.86853 0.60848 1.00000
  O10 O 0.25669 0.13147 0.39152 1.00000
  O11 O 0.90719 0.80144 0.28755 1.00000
  O12 O 0.09281 0.19856 0.71245 1.00000
  O13 O 0.62229 0.94465 0.21554 1.00000
  O14 O 0.37771 0.05535 0.78446 1.00000
  O15 O 0.40749 0.30738 0.81462 1.00000
  O16 O 0.59251 0.69262 0.18538 1.00000
  O17 O 0.41858 0.98180 0.10708 1.00000
  O18 O 0.58142 0.01820 0.89292 1.00000
  O19 O 0.77310 0.82363 0.05375 1.00000
  O20 O 0.22690 0.17637 0.94625 1.00000
  O21 O 0.14723 0.68909 0.97134 1.00000
  O22 O 0.85277 0.31091 0.02866 1.00000
  O23 O 0.36448 0.92146 0.65486 1.00000
  O24 O 0.63552 0.07854 0.34514 1.00000
  O25 O 0.59058 0.67393 0.77785 1.00000
  O26 O 0.40942 0.32607 0.22215 1.00000
  O27 O 0.41370 0.74379 0.50752 1.00000
  O28 O 0.58630 0.25621 0.49248 1.00000
  O29 O 0.07853 0.50022 0.35032 1.00000
  O30 O 0.92147 0.49978 0.64968 1.00000
  O31 O 0.14730 0.92510 0.81611 1.00000
  O32 O 0.85270 0.07490 0.18389 1.00000
  O33 O 0.86524 0.92589 0.73446 1.00000
  O34 O 0.13476 0.07411 0.26554 1.00000
  O35 O 0.44337 0.53024 0.69038 1.00000
  O36 O 0.55663 0.46976 0.30962 1.00000
  O37 O 0.25117 0.58874 0.46385 1.00000
  O38 O 0.74883 0.41126 0.53615 1.00000
  O39 O 0.74735 0.60844 0.32449 1.00000
  O40 O 0.25265 0.39156 0.67551 1.00000
  O41 O 0.08906 0.79222 0.59161 1.00000
  O42 O 0.91094 0.20778 0.40839 1.00000
  O43 O 0.44361 0.72727 0.94999 1.00000
  O44 O 0.55639 0.27273 0.05001 1.00000
  O45 O 0.16769 0.89061 0.06719 1.00000
  O46 O 0.83231 0.10939 0.93281 1.00000
  O47 O 0.12690 0.59835 0.80330 1.00000
  O48 O 0.87310 0.40165 0.19670 1.00000

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