CaB3O10

Alexandria ALEX

Alex-ID: agm005239063 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CaB3O10

Alex-ID

agm005239063

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

410.60

Å³

晶胞参数 a

6.3074

晶胞参数 b

8.6339

晶胞参数 c

8.5986

α 角

96.13

β 角

99.67

γ 角

114.84

组成

元素组成（原子分数）

组成信息

化学式

CaB3O10

2.00 · 7.1%

6.00 · 21.4%

20.00 · 71.4%

能量与稳定性

凸包上方能量

0.2116

eV/atom

形成能

-2.0079

eV/atom

校正后总能量

-199.4544

原始总能量

-185.4086

电子结构

间接带隙

0.0137

直接带隙

0.0903

费米能级态密度

12.0466

总磁矩

9.7598

μB

其他信息

原型 ID

AB3C10_60_spg2

分解产物

Ca(B3O5)2 CaO10

计算时间

2023-05-11 08:35:07.395644

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: agm005239063).

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 agm005239063
data_agm005239063
_cell_length_a     6.30735
_cell_length_b     8.63385
_cell_length_c     8.59860
_cell_angle_alpha  96.13034
_cell_angle_beta   99.66619
_cell_angle_gamma  114.83756
_cell_volume       410.59534
_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 0.37507 0.27517 0.38184 1.00000
  Ca2 Ca 0.62493 0.72483 0.61816 1.00000
  B1 B 0.45825 0.21958 0.96878 1.00000
  B2 B 0.54175 0.78042 0.03122 1.00000
  B3 B 0.52226 0.32981 0.72648 1.00000
  B4 B 0.47774 0.67019 0.27352 1.00000
  B5 B 0.29931 0.00236 0.70535 1.00000
  B6 B 0.70069 0.99764 0.29465 1.00000
  O1 O 0.56925 0.35738 0.89401 1.00000
  O2 O 0.43075 0.64262 0.10599 1.00000
  O3 O 0.35285 0.04982 0.88229 1.00000
  O4 O 0.64715 0.95018 0.11771 1.00000
  O5 O 0.38561 0.15877 0.63451 1.00000
  O6 O 0.61439 0.84123 0.36549 1.00000
  O7 O 0.43592 0.24696 0.12237 1.00000
  O8 O 0.56408 0.75304 0.87763 1.00000
  O9 O 0.02301 0.32220 0.79142 1.00000
  O10 O 0.97699 0.67780 0.20858 1.00000
  O11 O 0.59176 0.45651 0.64179 1.00000
  O12 O 0.40824 0.54349 0.35821 1.00000
  O13 O 0.39446 0.88387 0.65419 1.00000
  O14 O 0.60554 0.11613 0.34581 1.00000
  O15 O 0.05098 0.88314 0.63741 1.00000
  O16 O 0.94902 0.11686 0.36259 1.00000
  O17 O 0.01849 0.05484 0.05700 1.00000
  O18 O 0.98151 0.94516 0.94300 1.00000
  O19 O 0.07479 0.43504 0.70946 1.00000
  O20 O 0.92521 0.56496 0.29054 1.00000

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