LaB(SO4)3

Alexandria ALEX

Alex-ID: agm021703444 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LaB(SO4)3

Alex-ID

agm021703444

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

948.88

Å³

晶胞参数 a

9.1644

晶胞参数 b

9.1644

晶胞参数 c

11.4991

α 角

87.62

β 角

92.38

γ 角

100.28

组成

元素组成（原子分数）

组成信息

化学式

LaB(SO4)3

4.00 · 5.9%

12.00 · 17.6%

48.00 · 70.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.4738

eV/atom

校正后总能量

-502.1587

原始总能量

-460.4872

电子结构

间接带隙

4.4054

直接带隙

4.4071

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D12_5_spg15

分解产物

LaB(SO4)3

计算时间

2024-12-19 23:58:56

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: agm021703444).

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 agm021703444
data_agm021703444
_cell_length_a     9.16437
_cell_length_b     9.16437
_cell_length_c     11.49914
_cell_angle_alpha  87.61723
_cell_angle_beta   92.38277
_cell_angle_gamma  100.27639
_cell_volume       948.87591
_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
  La1 La 0.64147 0.26785 0.15689 1.00000
  La2 La 0.26785 0.64147 0.34311 1.00000
  La3 La 0.35853 0.73215 0.84311 1.00000
  La4 La 0.73215 0.35853 0.65689 1.00000
  B1 B 0.17102 0.16612 0.97511 1.00000
  B2 B 0.16612 0.17102 0.52489 1.00000
  B3 B 0.82898 0.83388 0.02489 1.00000
  B4 B 0.83388 0.82898 0.47511 1.00000
  S1 S 0.84195 0.56699 0.36644 1.00000
  S2 S 0.56699 0.84195 0.13356 1.00000
  S3 S 0.15805 0.43301 0.63356 1.00000
  S4 S 0.43301 0.15805 0.86644 1.00000
  S5 S 0.88256 0.13552 0.42707 1.00000
  S6 S 0.13552 0.88256 0.07293 1.00000
  S7 S 0.11744 0.86448 0.57293 1.00000
  S8 S 0.86448 0.11744 0.92707 1.00000
  S9 S 0.27172 0.42436 0.08033 1.00000
  S10 S 0.42436 0.27172 0.41967 1.00000
  S11 S 0.72828 0.57564 0.91967 1.00000
  S12 S 0.57564 0.72828 0.58033 1.00000
  O1 O 0.83548 0.48052 0.47686 1.00000
  O2 O 0.48052 0.83548 0.02314 1.00000
  O3 O 0.16452 0.51948 0.52314 1.00000
  O4 O 0.51948 0.16452 0.97686 1.00000
  O5 O 0.99358 0.60514 0.32474 1.00000
  O6 O 0.60514 0.99358 0.17526 1.00000
  O7 O 0.00642 0.39486 0.67526 1.00000
  O8 O 0.39486 0.00642 0.82474 1.00000
  O9 O 0.73754 0.49573 0.27774 1.00000
  O10 O 0.49573 0.73754 0.22226 1.00000
  O11 O 0.26246 0.50427 0.72226 1.00000
  O12 O 0.50427 0.26246 0.77774 1.00000
  O13 O 0.78828 0.71604 0.38807 1.00000
  O14 O 0.71604 0.78828 0.11193 1.00000
  O15 O 0.21172 0.28396 0.61193 1.00000
  O16 O 0.28396 0.21172 0.88807 1.00000
  O17 O 0.83034 0.19789 0.31923 1.00000
  O18 O 0.19789 0.83034 0.18077 1.00000
  O19 O 0.16966 0.80211 0.68077 1.00000
  O20 O 0.80211 0.16966 0.81923 1.00000
  O21 O 0.80340 0.15233 0.53098 1.00000
  O22 O 0.15233 0.80340 0.96902 1.00000
  O23 O 0.19660 0.84767 0.46902 1.00000
  O24 O 0.84767 0.19660 0.03098 1.00000
  O25 O 0.04642 0.20870 0.44173 1.00000
  O26 O 0.20870 0.04642 0.05827 1.00000
  O27 O 0.95358 0.79130 0.55827 1.00000
  O28 O 0.79130 0.95358 0.94173 1.00000
  O29 O 0.88672 0.97091 0.40802 1.00000
  O30 O 0.97091 0.88672 0.09198 1.00000
  O31 O 0.11328 0.02909 0.59198 1.00000
  O32 O 0.02909 0.11328 0.90802 1.00000
  O33 O 0.15148 0.28961 0.04584 1.00000
  O34 O 0.28961 0.15148 0.45416 1.00000
  O35 O 0.84852 0.71039 0.95416 1.00000
  O36 O 0.71039 0.84852 0.54584 1.00000
  O37 O 0.20347 0.48832 0.17454 1.00000
  O38 O 0.48832 0.20347 0.32546 1.00000
  O39 O 0.79653 0.51168 0.82546 1.00000
  O40 O 0.51168 0.79653 0.67454 1.00000
  O41 O 0.40792 0.37134 0.11761 1.00000
  O42 O 0.37134 0.40792 0.38239 1.00000
  O43 O 0.59208 0.62866 0.88239 1.00000
  O44 O 0.62866 0.59208 0.61761 1.00000
  O45 O 0.29128 0.52562 0.97815 1.00000
  O46 O 0.52562 0.29128 0.52185 1.00000
  O47 O 0.70872 0.47438 0.02185 1.00000
  O48 O 0.47438 0.70872 0.47815 1.00000

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