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LaB4ClO8

Alexandria ALEX

Alex-ID: agm005265544 · 空间群: Cc (#9)

Alexandria Database API

基础信息

化学式
LaB4ClO8
Alex-ID
agm005265544
元素数
4
位点数
28
空间群
Cc (#9)
晶系
monoclinic
体积
359.98
ų
晶胞参数 a
6.6072
Å
晶胞参数 b
6.6072
Å
晶胞参数 c
9.9072
Å
α 角
81.72
°
β 角
81.72
°
γ 角
119.68
°

组成

元素组成（原子分数）
组成信息
化学式
LaB4ClO8
La
2.00 · 7.1%
B
8.00 · 28.6%
Cl
2.00 · 7.1%
O
16.00 · 57.1%

能量与稳定性

凸包上方能量
0.1434
eV/atom
形成能
-2.7171
eV/atom
校正后总能量
-221.1932
eV
原始总能量
-209.9565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
8.0791
总磁矩
4.0064
μB

其他信息

原型 ID

ABC4D8_3_spg9

分解产物

La4B14O27 LaB5O9 Cl2O

计算时间

2023-05-11 03:40:05.563749

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: agm005265544).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005265544
data_agm005265544
_cell_length_a     6.60720
_cell_length_b     6.60720
_cell_length_c     9.90721
_cell_angle_alpha  81.71517
_cell_angle_beta   81.71517
_cell_angle_gamma  119.67726
_cell_volume       359.98355
_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 0.42807 0.83529 0.09530 1.00000
  La2 La 0.83529 0.42807 0.59530 1.00000
  B1 B 0.87619 0.68055 0.21737 1.00000
  B2 B 0.68055 0.87619 0.71737 1.00000
  B3 B 0.49788 0.38648 0.17451 1.00000
  B4 B 0.38648 0.49788 0.67451 1.00000
  B5 B 0.78834 0.27788 0.23719 1.00000
  B6 B 0.27788 0.78834 0.73719 1.00000
  B7 B 0.06501 0.12898 0.16542 1.00000
  B8 B 0.12898 0.06501 0.66542 1.00000
  Cl1 Cl 0.30235 0.66275 0.39989 1.00000
  Cl2 Cl 0.66275 0.30235 0.89989 1.00000
  O1 O 0.27790 0.34514 0.15185 1.00000
  O2 O 0.34514 0.27790 0.65185 1.00000
  O3 O 0.61749 0.81113 0.87197 1.00000
  O4 O 0.81113 0.61749 0.37197 1.00000
  O5 O 0.65948 0.62563 0.16384 1.00000
  O6 O 0.62563 0.65948 0.66384 1.00000
  O7 O 0.96892 0.53265 0.17128 1.00000
  O8 O 0.53265 0.96892 0.67128 1.00000
  O9 O 0.07677 0.92957 0.15845 1.00000
  O10 O 0.92957 0.07677 0.65845 1.00000
  O11 O 0.84836 0.11473 0.18292 1.00000
  O12 O 0.11473 0.84836 0.68292 1.00000
  O13 O 0.25918 0.78011 0.88760 1.00000
  O14 O 0.78011 0.25918 0.38760 1.00000
  O15 O 0.54633 0.21030 0.21215 1.00000
  O16 O 0.21030 0.54633 0.71215 1.00000
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