CeCrS2ClO6

Alexandria ALEX

Alex-ID: agm010907633 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

CeCrS2ClO6

Alex-ID

agm010907633

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

366.14

Å³

晶胞参数 a

7.1592

晶胞参数 b

7.3681

晶胞参数 c

8.1178

α 角

87.56

β 角

105.51

γ 角

116.99

组成

元素组成（原子分数）

组成信息

化学式

CeCrS2ClO6

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

0.0820

eV/atom

形成能

-2.3449

eV/atom

校正后总能量

-161.2187

原始总能量

-146.1113

电子结构

间接带隙

0.0007

直接带隙

0.0029

费米能级态密度

15.8860

总磁矩

6.0000

μB

其他信息

原型 ID

ABCD2E6_27_spg2

分解产物

CrClO Ce2(SO4)3 CrS2 CrCl3 CeO2

计算时间

2025-01-24 17:47:39

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: agm010907633).

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 agm010907633
data_agm010907633
_cell_length_a     7.15925
_cell_length_b     7.36812
_cell_length_c     8.11785
_cell_angle_alpha  87.55599
_cell_angle_beta   105.50749
_cell_angle_gamma  116.99130
_cell_volume       366.13566
_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 0.82015 0.17056 0.46234 1.00000
  Ce2 Ce 0.17985 0.82944 0.53766 1.00000
  Cr1 Cr 0.19338 0.89845 0.01420 1.00000
  Cr2 Cr 0.80662 0.10155 0.98580 1.00000
  S1 S 0.84962 0.52365 0.18363 1.00000
  S2 S 0.15038 0.47635 0.81637 1.00000
  S3 S 0.69622 0.76382 0.68136 1.00000
  S4 S 0.30378 0.23618 0.31864 1.00000
  Cl1 Cl 0.40475 0.13087 0.83240 1.00000
  Cl2 Cl 0.59525 0.86913 0.16760 1.00000
  O1 O 0.11000 0.66649 0.82807 1.00000
  O2 O 0.16436 0.48112 0.62810 1.00000
  O3 O 0.44532 0.12536 0.39708 1.00000
  O4 O 0.89000 0.33351 0.17193 1.00000
  O5 O 0.11274 0.11917 0.40255 1.00000
  O6 O 0.20409 0.15083 0.12884 1.00000
  O7 O 0.07811 0.71352 0.20669 1.00000
  O8 O 0.83564 0.51888 0.37190 1.00000
  O9 O 0.92189 0.28648 0.79331 1.00000
  O10 O 0.55468 0.87464 0.60292 1.00000
  O11 O 0.79591 0.84917 0.87116 1.00000
  O12 O 0.88726 0.88083 0.59745 1.00000

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