Ce(PO3)4

Alexandria ALEX

Alex-ID: agm023487136 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ce(PO3)4

Alex-ID

agm023487136

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

917.73

Å³

晶胞参数 a

8.2791

晶胞参数 b

8.8444

晶胞参数 c

14.7328

α 角

78.61

β 角

74.68

γ 角

62.31

组成

元素组成（原子分数）

组成信息

化学式

Ce(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

0.0019

eV/atom

形成能

-2.8691

eV/atom

校正后总能量

-543.3835

原始总能量

-509.6736

电子结构

间接带隙

1.1643

直接带隙

1.1824

费米能级态密度

-0.0513

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C12_39_spg2

分解产物

Ce(PO3)4

计算时间

2024-09-05 16:14:27.732585

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: agm023487136).

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 agm023487136
data_agm023487136
_cell_length_a     8.27908
_cell_length_b     8.84436
_cell_length_c     14.73284
_cell_angle_alpha  78.60512
_cell_angle_beta   74.67855
_cell_angle_gamma  62.30834
_cell_volume       917.73416
_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
  Ce1 Ce 0.62742 0.66827 0.61005 1.00000
  Ce2 Ce 0.37258 0.33173 0.38995 1.00000
  Ce3 Ce 0.90360 0.84224 0.88889 1.00000
  Ce4 Ce 0.09640 0.15776 0.11111 1.00000
  P1 P 0.24867 0.01046 0.74180 1.00000
  P2 P 0.75133 0.98954 0.25820 1.00000
  P3 P 0.30076 0.47114 0.74740 1.00000
  P4 P 0.69924 0.52886 0.25260 1.00000
  P5 P 0.60346 0.86633 0.13171 1.00000
  P6 P 0.39654 0.13367 0.86829 1.00000
  P7 P 0.88580 0.64748 0.36217 1.00000
  P8 P 0.11420 0.35252 0.63783 1.00000
  P9 P 0.87695 0.91712 0.63217 1.00000
  P10 P 0.12305 0.08288 0.36783 1.00000
  P11 P 0.25921 0.72741 0.01954 1.00000
  P12 P 0.74079 0.27259 0.98046 1.00000
  P13 P 0.62807 0.62354 0.87642 1.00000
  P14 P 0.37193 0.37646 0.12358 1.00000
  P15 P 0.23925 0.74558 0.49377 1.00000
  P16 P 0.76075 0.25442 0.50623 1.00000
  O1 O 0.78109 0.64732 0.89923 1.00000
  O2 O 0.21891 0.35268 0.10077 1.00000
  O3 O 0.34317 0.57178 0.09722 1.00000
  O4 O 0.65683 0.42822 0.90278 1.00000
  O5 O 0.79164 0.71002 0.45855 1.00000
  O6 O 0.20836 0.28998 0.54145 1.00000
  O7 O 0.86230 0.09812 0.57890 1.00000
  O8 O 0.13770 0.90188 0.42110 1.00000
  O9 O 0.74136 0.87085 0.60880 1.00000
  O10 O 0.25864 0.12915 0.39120 1.00000
  O11 O 0.90544 0.80210 0.28826 1.00000
  O12 O 0.09456 0.19790 0.71174 1.00000
  O13 O 0.61956 0.94582 0.21625 1.00000
  O14 O 0.38044 0.05418 0.78375 1.00000
  O15 O 0.40872 0.30682 0.81478 1.00000
  O16 O 0.59128 0.69318 0.18522 1.00000
  O17 O 0.41775 0.98176 0.10634 1.00000
  O18 O 0.58225 0.01824 0.89366 1.00000
  O19 O 0.77402 0.82401 0.05470 1.00000
  O20 O 0.22598 0.17599 0.94530 1.00000
  O21 O 0.14922 0.68635 0.97000 1.00000
  O22 O 0.85078 0.31365 0.03000 1.00000
  O23 O 0.36572 0.92036 0.65412 1.00000
  O24 O 0.63428 0.07964 0.34588 1.00000
  O25 O 0.59341 0.67310 0.77801 1.00000
  O26 O 0.40659 0.32690 0.22199 1.00000
  O27 O 0.41429 0.74241 0.50649 1.00000
  O28 O 0.58571 0.25759 0.49351 1.00000
  O29 O 0.07559 0.49930 0.34994 1.00000
  O30 O 0.92441 0.50070 0.65006 1.00000
  O31 O 0.14892 0.92442 0.81554 1.00000
  O32 O 0.85108 0.07558 0.18446 1.00000
  O33 O 0.86544 0.92728 0.73441 1.00000
  O34 O 0.13456 0.07272 0.26559 1.00000
  O35 O 0.44476 0.52988 0.69073 1.00000
  O36 O 0.55524 0.47012 0.30927 1.00000
  O37 O 0.24962 0.58925 0.46257 1.00000
  O38 O 0.75038 0.41075 0.53743 1.00000
  O39 O 0.74243 0.61161 0.32546 1.00000
  O40 O 0.25757 0.38839 0.67454 1.00000
  O41 O 0.08891 0.79020 0.59159 1.00000
  O42 O 0.91109 0.20980 0.40841 1.00000
  O43 O 0.44259 0.72956 0.94953 1.00000
  O44 O 0.55741 0.27044 0.05047 1.00000
  O45 O 0.16435 0.89005 0.06712 1.00000
  O46 O 0.83565 0.10995 0.93288 1.00000
  O47 O 0.12652 0.59746 0.80206 1.00000
  O48 O 0.87348 0.40254 0.19794 1.00000

获取直接链接