CaU2(BO5)2

Alexandria ALEX

Alex-ID: agm005291249 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

CaU2(BO5)2

Alex-ID

agm005291249

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

466.91

Å³

晶胞参数 a

6.6937

晶胞参数 b

8.3763

晶胞参数 c

9.3618

α 角

116.50

β 角

95.65

γ 角

89.94

组成

元素组成（原子分数）

组成信息

化学式

CaU2(BO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

能量与稳定性

凸包上方能量

0.0041

eV/atom

形成能

-3.3958

eV/atom

校正后总能量

-276.9050

原始总能量

-262.8592

电子结构

间接带隙

2.0145

直接带隙

2.0610

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D10_93_spg12

分解产物

CaUO4 CaB4O7 UO3

计算时间

2023-05-12 17:11:00.014404

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: agm005291249).

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 agm005291249
data_agm005291249
_cell_length_a     6.69370
_cell_length_b     8.37628
_cell_length_c     9.36183
_cell_angle_alpha  116.50447
_cell_angle_beta   95.65435
_cell_angle_gamma  89.94162
_cell_volume       466.90504
_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 0.41892 0.33561 0.67857 1.00000
  Ca2 Ca 0.58224 0.65659 0.32145 1.00000
  U1 U 0.00060 0.49620 0.00001 1.00000
  U2 U 0.55459 0.11647 0.24107 1.00000
  U3 U 0.44664 0.87573 0.75893 1.00000
  U4 U 0.00064 0.99618 0.00002 1.00000
  B1 B 0.84161 0.29993 0.60672 1.00000
  B2 B 0.15956 0.69251 0.39330 1.00000
  B3 B 0.07671 0.19279 0.39282 1.00000
  B4 B 0.92447 0.79931 0.60718 1.00000
  O1 O 0.67273 0.24530 0.50019 1.00000
  O2 O 0.32843 0.74702 0.49984 1.00000
  O3 O 0.07289 0.86320 0.73414 1.00000
  O4 O 0.92827 0.12907 0.26588 1.00000
  O5 O 0.23317 0.44462 0.89773 1.00000
  O6 O 0.76803 0.54768 0.10230 1.00000
  O7 O 0.55854 0.89822 0.24754 1.00000
  O8 O 0.44192 0.65094 0.75229 1.00000
  O9 O 0.55908 0.34127 0.24773 1.00000
  O10 O 0.44295 0.09398 0.75245 1.00000
  O11 O 0.81205 0.38032 0.76540 1.00000
  O12 O 0.18914 0.61241 0.23462 1.00000
  O13 O 0.31121 0.00735 0.02141 1.00000
  O14 O 0.69008 0.98485 0.97856 1.00000
  O15 O 0.03426 0.27429 0.55489 1.00000
  O16 O 0.96692 0.71797 0.44512 1.00000
  O17 O 0.27642 0.18407 0.37556 1.00000
  O18 O 0.72475 0.80781 0.62441 1.00000
  O19 O 0.99946 0.22695 0.99931 1.00000
  O20 O 0.00184 0.76545 0.00077 1.00000

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