U(PO3)4

Alexandria ALEX

Alex-ID: agm005226506 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

U(PO3)4

Alex-ID

agm005226506

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

468.74

Å³

晶胞参数 a

8.4282

晶胞参数 b

8.4924

晶胞参数 c

8.8557

α 角

118.43

β 角

118.15

γ 角

90.49

组成

元素组成（原子分数）

组成信息

化学式

U(PO3)4

2.00 · 5.9%

8.00 · 23.5%

24.00 · 70.6%

能量与稳定性

凸包上方能量

0.0056

eV/atom

形成能

-2.8266

eV/atom

校正后总能量

-280.9559

原始总能量

-264.1009

电子结构

间接带隙

0.0799

直接带隙

0.0799

费米能级态密度

17.1331

总磁矩

4.0000

μB

其他信息

原型 ID

AB4C12_69_spg12

分解产物

U(PO3)4

计算时间

2022-12-13 09:38:25.899314

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: agm005226506).

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 agm005226506
data_agm005226506
_cell_length_a     8.42824
_cell_length_b     8.49239
_cell_length_c     8.85569
_cell_angle_alpha  118.42689
_cell_angle_beta   118.15335
_cell_angle_gamma  90.48598
_cell_volume       468.74341
_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 0.71881 0.71896 0.93829 1.00000
  U2 U 0.28119 0.28104 0.06171 1.00000
  P1 P 0.23996 0.76910 0.27410 1.00000
  P2 P 0.53395 0.00592 0.27414 1.00000
  P3 P 0.77301 0.52692 0.26885 1.00000
  P4 P 0.76004 0.23090 0.72590 1.00000
  P5 P 0.00450 0.75794 0.73199 1.00000
  P6 P 0.99550 0.24206 0.26801 1.00000
  P7 P 0.46605 0.99408 0.72586 1.00000
  P8 P 0.22699 0.47308 0.73115 1.00000
  O1 O 0.71984 0.09543 0.49987 1.00000
  O2 O 0.46475 0.16003 0.25097 1.00000
  O3 O 0.28016 0.90457 0.50013 1.00000
  O4 O 0.05526 0.32683 0.49947 1.00000
  O5 O 0.04491 0.75260 0.12673 1.00000
  O6 O 0.11541 0.95988 0.85376 1.00000
  O7 O 0.15054 0.65026 0.80149 1.00000
  O8 O 0.58042 0.87341 0.12627 1.00000
  O9 O 0.88459 0.04012 0.14624 1.00000
  O10 O 0.53525 0.83997 0.74903 1.00000
  O11 O 0.94474 0.67317 0.50053 1.00000
  O12 O 0.83743 0.71233 0.73958 1.00000
  O13 O 0.95509 0.24740 0.87327 1.00000
  O14 O 0.84946 0.34974 0.19851 1.00000
  O15 O 0.59828 0.47353 0.26101 1.00000
  O16 O 0.61262 0.10963 0.72287 1.00000
  O17 O 0.16257 0.28767 0.26042 1.00000
  O18 O 0.71236 0.40776 0.74973 1.00000
  O19 O 0.38738 0.89037 0.27713 1.00000
  O20 O 0.23786 0.39225 0.85221 1.00000
  O21 O 0.28764 0.59224 0.25027 1.00000
  O22 O 0.76214 0.60775 0.14779 1.00000
  O23 O 0.41958 0.12659 0.87373 1.00000
  O24 O 0.40172 0.52647 0.73899 1.00000

获取直接链接