CeMgSe2ClO6

Alexandria ALEX

Alex-ID: agm010897584 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CeMgSe2ClO6

Alex-ID

agm010897584

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

371.86

Å³

晶胞参数 a

7.1905

晶胞参数 b

7.4726

晶胞参数 c

8.1546

α 角

87.22

β 角

107.61

γ 角

116.49

组成

元素组成（原子分数）

组成信息

化学式

CeMgSe2ClO6

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

0.0448

eV/atom

形成能

-2.2315

eV/atom

校正后总能量

-140.1194

原始总能量

-131.6920

电子结构

间接带隙

0.0000

直接带隙

0.0015

费米能级态密度

16.2345

总磁矩

2.0000

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

Ce(SeO3)2 MgSe2O5 CeO2 Ce(Se2Cl3)2 Mg2SeCl2O3

计算时间

2024-12-02 00:27:52.775250

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: agm010897584).

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 agm010897584
data_agm010897584
_cell_length_a     7.19050
_cell_length_b     7.47264
_cell_length_c     8.15460
_cell_angle_alpha  87.22215
_cell_angle_beta   107.60954
_cell_angle_gamma  116.49034
_cell_volume       371.85820
_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 0.82141 0.17088 0.46591 1.00000
  Ce2 Ce 0.17859 0.82912 0.53409 1.00000
  Mg1 Mg 0.17121 0.89921 0.01173 1.00000
  Mg2 Mg 0.82879 0.10079 0.98827 1.00000
  Se1 Se 0.83568 0.51911 0.16764 1.00000
  Se2 Se 0.16432 0.48089 0.83236 1.00000
  Se3 Se 0.69558 0.74161 0.68326 1.00000
  Se4 Se 0.30442 0.25839 0.31674 1.00000
  Cl1 Cl 0.42007 0.13280 0.84232 1.00000
  Cl2 Cl 0.57993 0.86720 0.15768 1.00000
  O1 O 0.09763 0.67815 0.82649 1.00000
  O2 O 0.17892 0.48680 0.62384 1.00000
  O3 O 0.45100 0.12302 0.38736 1.00000
  O4 O 0.90237 0.32185 0.17351 1.00000
  O5 O 0.10926 0.12129 0.41530 1.00000
  O6 O 0.16543 0.15215 0.10505 1.00000
  O7 O 0.08969 0.72954 0.21085 1.00000
  O8 O 0.82108 0.51320 0.37616 1.00000
  O9 O 0.91031 0.27046 0.78915 1.00000
  O10 O 0.54900 0.87698 0.61264 1.00000
  O11 O 0.83457 0.84785 0.89495 1.00000
  O12 O 0.89074 0.87871 0.58470 1.00000

获取直接链接