Ce2Mg(S2O7)2

Alexandria ALEX

Alex-ID: agm010688366 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Ce2Mg(S2O7)2

Alex-ID

agm010688366

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

306.32

Å³

晶胞参数 a

5.2137

晶胞参数 b

7.8562

晶胞参数 c

8.4440

α 角

112.05

β 角

105.31

γ 角

91.28

组成

元素组成（原子分数）

组成信息

化学式

Ce2Mg(S2O7)2

2.00 · 9.5%

1.00 · 4.8%

4.00 · 19.0%

14.00 · 66.7%

能量与稳定性

凸包上方能量

0.0296

eV/atom

形成能

-2.6275

eV/atom

校正后总能量

-154.5653

原始总能量

-142.0794

电子结构

间接带隙

0.1312

直接带隙

0.1329

费米能级态密度

9.9100

总磁矩

2.0002

μB

其他信息

原型 ID

AB2C4D14_48_spg2

分解产物

CeO2 Ce2(SO4)3 MgSO4 S8O

计算时间

2024-12-11 07:50:54

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: agm010688366).

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 agm010688366
data_agm010688366
_cell_length_a     5.21367
_cell_length_b     7.85623
_cell_length_c     8.44396
_cell_angle_alpha  112.05042
_cell_angle_beta   105.31261
_cell_angle_gamma  91.27948
_cell_volume       306.31662
_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 0.14533 0.25642 0.99058 1.00000
  Ce2 Ce 0.85467 0.74358 0.00942 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  S1 S 0.58359 0.25868 0.70161 1.00000
  S2 S 0.41641 0.74132 0.29839 1.00000
  S3 S 0.82121 0.24880 0.25616 1.00000
  S4 S 0.17879 0.75120 0.74384 1.00000
  O1 O 0.99266 0.40408 0.25997 1.00000
  O2 O 0.00734 0.59592 0.74003 1.00000
  O3 O 0.91882 0.21066 0.41679 1.00000
  O4 O 0.08118 0.78934 0.58321 1.00000
  O5 O 0.53784 0.28388 0.22770 1.00000
  O6 O 0.46216 0.71612 0.77230 1.00000
  O7 O 0.83745 0.08264 0.09174 1.00000
  O8 O 0.16255 0.91736 0.90826 1.00000
  O9 O 0.72437 0.40416 0.89827 1.00000
  O10 O 0.27563 0.59584 0.10173 1.00000
  O11 O 0.33103 0.17262 0.72402 1.00000
  O12 O 0.66897 0.82738 0.27598 1.00000
  O13 O 0.78079 0.11100 0.68956 1.00000
  O14 O 0.21921 0.88900 0.31044 1.00000

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