LaMgS2ClO6

Alexandria ALEX

Alex-ID: agm010899321 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LaMgS2ClO6

Alex-ID

agm010899321

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

365.13

Å³

晶胞参数 a

7.0797

晶胞参数 b

7.4637

晶胞参数 c

8.1288

α 角

87.21

β 角

107.36

γ 角

116.49

组成

元素组成（原子分数）

组成信息

化学式

LaMgS2ClO6

2.00 · 9.1%

4.00 · 18.2%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0377

eV/atom

形成能

-2.6185

eV/atom

校正后总能量

-149.1672

原始总能量

-138.0859

电子结构

间接带隙

4.0010

直接带隙

4.0178

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

S8O MgSO4 LaClO LaSClO4

计算时间

2025-02-02 21:56:47

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: agm010899321).

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 agm010899321
data_agm010899321
_cell_length_a     7.07967
_cell_length_b     7.46374
_cell_length_c     8.12876
_cell_angle_alpha  87.21149
_cell_angle_beta   107.36183
_cell_angle_gamma  116.48910
_cell_volume       365.12504
_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 0.82149 0.17435 0.46321 1.00000
  La2 La 0.17851 0.82565 0.53679 1.00000
  Mg1 Mg 0.16736 0.88821 0.01082 1.00000
  Mg2 Mg 0.83264 0.11179 0.98918 1.00000
  S1 S 0.85173 0.51721 0.17771 1.00000
  S2 S 0.14827 0.48279 0.82229 1.00000
  S3 S 0.70888 0.76941 0.68836 1.00000
  S4 S 0.29112 0.23059 0.31164 1.00000
  Cl1 Cl 0.41295 0.12347 0.84127 1.00000
  Cl2 Cl 0.58705 0.87653 0.15873 1.00000
  O1 O 0.09772 0.66441 0.82827 1.00000
  O2 O 0.16847 0.48664 0.63614 1.00000
  O3 O 0.43581 0.11820 0.37860 1.00000
  O4 O 0.90228 0.33559 0.17173 1.00000
  O5 O 0.11773 0.12586 0.41044 1.00000
  O6 O 0.15912 0.13355 0.12255 1.00000
  O7 O 0.07811 0.70906 0.20455 1.00000
  O8 O 0.83153 0.51336 0.36386 1.00000
  O9 O 0.92189 0.29094 0.79545 1.00000
  O10 O 0.56419 0.88180 0.62140 1.00000
  O11 O 0.84088 0.86645 0.87745 1.00000
  O12 O 0.88227 0.87414 0.58956 1.00000

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