CeMgS2ClO6

Alexandria ALEX

Alex-ID: agm010912958 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CeMgS2ClO6

Alex-ID

agm010912958

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

358.48

Å³

晶胞参数 a

7.0281

晶胞参数 b

7.4025

晶胞参数 c

8.0895

α 角

87.18

β 角

107.40

γ 角

116.25

组成

元素组成（原子分数）

组成信息

化学式

CeMgS2ClO6

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

0.0663

eV/atom

形成能

-2.5534

eV/atom

校正后总能量

-149.7488

原始总能量

-138.6674

电子结构

间接带隙

0.0002

直接带隙

0.0019

费米能级态密度

16.3131

总磁矩

2.0000

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

CeCl3 Ce2(SO4)3 MgSO4 CeO2 S8O

计算时间

2025-02-02 21:47:52

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: agm010912958).

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 agm010912958
data_agm010912958
_cell_length_a     7.02810
_cell_length_b     7.40248
_cell_length_c     8.08949
_cell_angle_alpha  87.17780
_cell_angle_beta   107.39705
_cell_angle_gamma  116.25481
_cell_volume       358.47657
_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
  Ce1 Ce 0.82137 0.17570 0.46274 1.00000
  Ce2 Ce 0.17863 0.82430 0.53726 1.00000
  Mg1 Mg 0.17211 0.88834 0.01294 1.00000
  Mg2 Mg 0.82789 0.11166 0.98706 1.00000
  S1 S 0.84866 0.51886 0.17907 1.00000
  S2 S 0.15134 0.48114 0.82093 1.00000
  S3 S 0.70973 0.76846 0.68805 1.00000
  S4 S 0.29027 0.23154 0.31195 1.00000
  Cl1 Cl 0.41646 0.12494 0.83904 1.00000
  Cl2 Cl 0.58354 0.87506 0.16096 1.00000
  O1 O 0.10213 0.66570 0.82725 1.00000
  O2 O 0.17064 0.48544 0.63347 1.00000
  O3 O 0.43720 0.11931 0.38006 1.00000
  O4 O 0.89787 0.33430 0.17275 1.00000
  O5 O 0.11502 0.12386 0.40982 1.00000
  O6 O 0.16042 0.13611 0.12140 1.00000
  O7 O 0.07799 0.70989 0.20737 1.00000
  O8 O 0.82936 0.51456 0.36653 1.00000
  O9 O 0.92201 0.29011 0.79263 1.00000
  O10 O 0.56280 0.88069 0.61994 1.00000
  O11 O 0.83958 0.86389 0.87860 1.00000
  O12 O 0.88498 0.87614 0.59018 1.00000

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