Ce2Zr2S3O4

Alexandria ALEX

Alex-ID: agm024454192 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ce2Zr2S3O4

Alex-ID

agm024454192

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

367.01

Å³

晶胞参数 a

3.7748

晶胞参数 b

6.6872

晶胞参数 c

14.5393

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce2Zr2S3O4

4.00 · 18.2%

6.00 · 27.3%

8.00 · 36.4%

能量与稳定性

凸包上方能量

0.0120

eV/atom

形成能

-3.1703

eV/atom

校正后总能量

-192.1043

原始总能量

-182.5052

电子结构

间接带隙

0.0000

直接带隙

0.0111

费米能级态密度

25.9276

总磁矩

4.0455

μB

其他信息

原型 ID

A2B2C3D4_67_spg55

分解产物

ZrO2 Ce2S3

计算时间

2024-10-01 12:46:00.298965

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: agm024454192).

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 agm024454192
data_agm024454192
_cell_length_a     3.77475
_cell_length_b     6.68722
_cell_length_c     14.53927
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       367.00891
_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 0.00000 0.72410 0.16384 1.00000
  Ce2 Ce 0.00000 0.27590 0.83616 1.00000
  Ce3 Ce 0.00000 0.22410 0.33616 1.00000
  Ce4 Ce 0.00000 0.77590 0.66384 1.00000
  Zr1 Zr 0.50000 0.79680 0.42747 1.00000
  Zr2 Zr 0.50000 0.20320 0.57253 1.00000
  Zr3 Zr 0.50000 0.29680 0.07253 1.00000
  Zr4 Zr 0.50000 0.70320 0.92747 1.00000
  S1 S 0.50000 0.53570 0.28972 1.00000
  S2 S 0.50000 0.46430 0.71028 1.00000
  S3 S 0.50000 0.03570 0.21028 1.00000
  S4 S 0.50000 0.96430 0.78972 1.00000
  S5 S 0.00000 0.50000 0.50000 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.87324 0.37890 1.00000
  O2 O 0.00000 0.12676 0.62110 1.00000
  O3 O 0.00000 0.37324 0.12110 1.00000
  O4 O 0.00000 0.62676 0.87890 1.00000
  O5 O 0.50000 0.63240 0.06745 1.00000
  O6 O 0.50000 0.36760 0.93255 1.00000
  O7 O 0.50000 0.13240 0.43255 1.00000
  O8 O 0.50000 0.86760 0.56745 1.00000

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