LaMnS2ClO6

Alexandria ALEX

Alex-ID: agm010908569 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

LaMnS2ClO6

Alex-ID

agm010908569

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

372.77

Å³

晶胞参数 a

7.0819

晶胞参数 b

7.4919

晶胞参数 c

8.2458

α 角

86.67

β 角

107.90

γ 角

115.98

组成

元素组成（原子分数）

组成信息

化学式

LaMnS2ClO6

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

0.0276

eV/atom

形成能

-2.4450

eV/atom

校正后总能量

-160.5001

原始总能量

-146.0571

电子结构

间接带隙

3.7686

直接带隙

3.7852

费米能级态密度

0.0000

总磁矩

9.9634

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

MnS2 MnSO4 La2(SO4)3 Mn7Cl12O LaClO

计算时间

2025-01-03 06:24:14

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: agm010908569).

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 agm010908569
data_agm010908569
_cell_length_a     7.08193
_cell_length_b     7.49194
_cell_length_c     8.24582
_cell_angle_alpha  86.67207
_cell_angle_beta   107.89607
_cell_angle_gamma  115.97751
_cell_volume       372.76788
_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 0.82210 0.17735 0.46434 1.00000
  La2 La 0.17790 0.82265 0.53566 1.00000
  Mn1 Mn 0.19167 0.89114 0.01905 1.00000
  Mn2 Mn 0.80833 0.10886 0.98095 1.00000
  S1 S 0.84612 0.52116 0.18577 1.00000
  S2 S 0.15388 0.47884 0.81423 1.00000
  S3 S 0.71440 0.77207 0.68841 1.00000
  S4 S 0.28560 0.22793 0.31159 1.00000
  Cl1 Cl 0.42357 0.12855 0.83669 1.00000
  Cl2 Cl 0.57643 0.87145 0.16331 1.00000
  O1 O 0.10973 0.66468 0.81967 1.00000
  O2 O 0.17402 0.48270 0.63063 1.00000
  O3 O 0.43394 0.11765 0.37971 1.00000
  O4 O 0.89027 0.33532 0.18033 1.00000
  O5 O 0.10783 0.11634 0.40309 1.00000
  O6 O 0.16408 0.14169 0.12243 1.00000
  O7 O 0.07709 0.70508 0.21538 1.00000
  O8 O 0.82598 0.51730 0.36937 1.00000
  O9 O 0.92291 0.29492 0.78462 1.00000
  O10 O 0.56606 0.88235 0.62029 1.00000
  O11 O 0.83592 0.85831 0.87757 1.00000
  O12 O 0.89217 0.88366 0.59691 1.00000

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