CaU2(PO9)2

Alexandria ALEX

Alex-ID: agm005282487 · 空间群: Pm (#6)

Alexandria Database API

基础信息

化学式

CaU2(PO9)2

Alex-ID

agm005282487

元素数

位点数

空间群

Pm (#6)

晶系

monoclinic

体积

419.94

Å³

晶胞参数 a

6.9637

晶胞参数 b

6.9865

晶胞参数 c

8.6534

α 角

94.07

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

CaU2(PO9)2

1.00 · 4.3%

2.00 · 8.7%

18.00 · 78.3%

能量与稳定性

凸包上方能量

0.3461

eV/atom

形成能

-2.2153

eV/atom

校正后总能量

-175.5974

原始总能量

-162.9562

电子结构

间接带隙

0.1827

直接带隙

0.1827

费米能级态密度

4.5571

总磁矩

3.8172

μB

其他信息

原型 ID

AB2C2D18_12_spg6

分解产物

Ca2P2O7 CaO10 UPO10 UO3

计算时间

2023-05-09 18:15:54.823163

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: agm005282487).

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 agm005282487
data_agm005282487
_cell_length_a     6.96367
_cell_length_b     6.98649
_cell_length_c     8.65341
_cell_angle_alpha  94.06719
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       419.94178
_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
  Ca1 Ca 0.50000 0.93115 0.67487 1.00000
  U1 U 0.50000 0.71230 0.09094 1.00000
  U2 U 0.00000 0.20508 0.88462 1.00000
  P1 P 0.00000 0.70447 0.99144 1.00000
  P2 P 0.50000 0.18884 0.98774 1.00000
  O1 O 0.50000 0.03373 0.10848 1.00000
  O2 O 0.50000 0.39196 0.07121 1.00000
  O3 O 0.81508 0.70620 0.09474 1.00000
  O4 O 0.18492 0.70620 0.09474 1.00000
  O5 O 0.00000 0.88450 0.89916 1.00000
  O6 O 0.00000 0.52587 0.87745 1.00000
  O7 O 0.67260 0.15753 0.87526 1.00000
  O8 O 0.32740 0.15753 0.87526 1.00000
  O9 O 0.50000 0.70350 0.38628 1.00000
  O10 O 0.00000 0.18067 0.67265 1.00000
  O11 O 0.50000 0.72802 0.87310 1.00000
  O12 O 0.00000 0.23653 0.09365 1.00000
  O13 O 0.50000 0.21265 0.41156 1.00000
  O14 O 0.33434 0.77111 0.45773 1.00000
  O15 O 0.66566 0.77111 0.45773 1.00000
  O16 O 0.00000 0.84298 0.62397 1.00000
  O17 O 0.39453 0.26304 0.55471 1.00000
  O18 O 0.60547 0.26304 0.55471 1.00000

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