Ca3Ce2(BO3)4

Alexandria ALEX

Alex-ID: agm009349526 · 空间群: Pna2_1 (#33)

Alexandria Database API

基础信息

化学式

Ca3Ce2(BO3)4

Alex-ID

agm009349526

元素数

位点数

空间群

Pna2_1 (#33)

晶系

orthorhombic

体积

1,026.14

Å³

晶胞参数 a

7.2180

晶胞参数 b

8.8522

晶胞参数 c

16.0596

α 角

90.00

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

Ca3Ce2(BO3)4

12.00 · 14.3%

8.00 · 9.5%

16.00 · 19.0%

48.00 · 57.1%

能量与稳定性

凸包上方能量

0.0368

eV/atom

形成能

-3.3139

eV/atom

校正后总能量

-694.6998

原始总能量

-660.9899

电子结构

间接带隙

0.1629

直接带隙

0.1660

费米能级态密度

37.6717

总磁矩

0.1279

μB

其他信息

原型 ID

A2B3C4D12_46_spg33

分解产物

Ce7O12 Ca2B2O5 CeBO3 CeB6

计算时间

2024-11-04 02:44:14.809310

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: agm009349526).

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 agm009349526
data_agm009349526
_cell_length_a     7.21801
_cell_length_b     8.85223
_cell_length_c     16.05964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1026.13777
_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 0.79717 0.34021 0.92704 1.00000
  Ca2 Ca 0.20283 0.65979 0.42704 1.00000
  Ca3 Ca 0.70283 0.84021 0.42704 1.00000
  Ca4 Ca 0.29717 0.15979 0.92704 1.00000
  Ca5 Ca 0.51545 0.31283 0.72348 1.00000
  Ca6 Ca 0.48455 0.68717 0.22348 1.00000
  Ca7 Ca 0.98455 0.81283 0.22348 1.00000
  Ca8 Ca 0.01545 0.18717 0.72348 1.00000
  Ca9 Ca 0.80601 0.36701 0.17734 1.00000
  Ca10 Ca 0.19399 0.63299 0.67734 1.00000
  Ca11 Ca 0.30601 0.13299 0.17734 1.00000
  Ca12 Ca 0.69399 0.86701 0.67734 1.00000
  Ce1 Ce 0.52879 0.33834 0.37939 1.00000
  Ce2 Ce 0.47121 0.66166 0.87939 1.00000
  Ce3 Ce 0.97121 0.83834 0.87939 1.00000
  Ce4 Ce 0.02879 0.16166 0.37939 1.00000
  Ce5 Ce 0.81840 0.46864 0.55520 1.00000
  Ce6 Ce 0.18160 0.53136 0.05520 1.00000
  Ce7 Ce 0.68160 0.96864 0.05520 1.00000
  Ce8 Ce 0.31840 0.03136 0.55520 1.00000
  B1 B 0.66861 0.05414 0.25898 1.00000
  B2 B 0.52033 0.37333 0.05380 1.00000
  B3 B 0.47967 0.62667 0.55380 1.00000
  B4 B 0.97967 0.87333 0.55380 1.00000
  B5 B 0.02033 0.12667 0.05380 1.00000
  B6 B 0.21839 0.35600 0.55300 1.00000
  B7 B 0.78161 0.64400 0.05300 1.00000
  B8 B 0.28161 0.85600 0.05300 1.00000
  B9 B 0.71839 0.14400 0.55300 1.00000
  B10 B 0.16038 0.44845 0.84340 1.00000
  B11 B 0.83962 0.55155 0.34340 1.00000
  B12 B 0.33962 0.94845 0.34340 1.00000
  B13 B 0.66038 0.05155 0.84340 1.00000
  B14 B 0.16861 0.44586 0.25898 1.00000
  B15 B 0.83139 0.55414 0.75898 1.00000
  B16 B 0.33139 0.94586 0.75898 1.00000
  O1 O 0.30258 0.47366 0.78672 1.00000
  O2 O 0.74720 0.72064 0.97916 1.00000
  O3 O 0.24720 0.77936 0.97916 1.00000
  O4 O 0.75280 0.22064 0.47916 1.00000
  O5 O 0.12638 0.25740 0.05401 1.00000
  O6 O 0.74696 0.22327 0.62612 1.00000
  O7 O 0.25304 0.77673 0.12612 1.00000
  O8 O 0.75304 0.72327 0.12612 1.00000
  O9 O 0.24696 0.27673 0.62612 1.00000
  O10 O 0.95985 0.06508 0.97754 1.00000
  O11 O 0.04015 0.93492 0.47754 1.00000
  O12 O 0.54015 0.56508 0.47754 1.00000
  O13 O 0.45985 0.43492 0.97754 1.00000
  O14 O 0.96311 0.05843 0.12713 1.00000
  O15 O 0.03689 0.94157 0.62713 1.00000
  O16 O 0.53689 0.55843 0.62713 1.00000
  O17 O 0.46311 0.44157 0.12713 1.00000
  O18 O 0.62638 0.24260 0.05401 1.00000
  O19 O 0.37362 0.75740 0.55401 1.00000
  O20 O 0.87362 0.74260 0.55401 1.00000
  O21 O 0.38628 0.06801 0.39538 1.00000
  O22 O 0.61372 0.93199 0.89538 1.00000
  O23 O 0.11372 0.56801 0.89538 1.00000
  O24 O 0.88628 0.43199 0.39538 1.00000
  O25 O 0.57894 0.19139 0.85295 1.00000
  O26 O 0.42106 0.80861 0.35295 1.00000
  O27 O 0.92106 0.69139 0.35295 1.00000
  O28 O 0.07894 0.30861 0.85295 1.00000
  O29 O 0.19742 0.97366 0.28672 1.00000
  O30 O 0.80258 0.02634 0.78672 1.00000
  O31 O 0.25280 0.27936 0.47916 1.00000
  O32 O 0.69742 0.52634 0.28672 1.00000
  O33 O 0.42092 0.03420 0.70069 1.00000
  O34 O 0.57908 0.96580 0.20069 1.00000
  O35 O 0.07908 0.53420 0.20069 1.00000
  O36 O 0.92092 0.46580 0.70069 1.00000
  O37 O 0.62422 0.20794 0.26066 1.00000
  O38 O 0.37578 0.79206 0.76066 1.00000
  O39 O 0.87578 0.70794 0.76066 1.00000
  O40 O 0.12422 0.29206 0.26066 1.00000
  O41 O 0.20167 0.00348 0.81388 1.00000
  O42 O 0.79833 0.99652 0.31388 1.00000
  O43 O 0.29833 0.50348 0.31388 1.00000
  O44 O 0.70167 0.49652 0.81388 1.00000
  O45 O 0.35131 0.00076 0.05013 1.00000
  O46 O 0.64869 0.99924 0.55013 1.00000
  O47 O 0.14869 0.50076 0.55013 1.00000
  O48 O 0.85131 0.49924 0.05013 1.00000

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