Ce4Zr(SeO)4

Alexandria ALEX

Alex-ID: agm021123679 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce4Zr(SeO)4

Alex-ID

agm021123679

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

279.85

Å³

晶胞参数 a

8.3555

晶胞参数 b

8.3555

晶胞参数 c

10.0682

α 角

62.71

β 角

117.29

γ 角

153.16

组成

元素组成（原子分数）

组成信息

化学式

Ce4Zr(SeO)4

4.00 · 30.8%

1.00 · 7.7%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0019

eV/atom

形成能

-2.8390

eV/atom

校正后总能量

-102.9859

原始总能量

-100.1767

电子结构

间接带隙

0.0000

直接带隙

0.0095

费米能级态密度

21.8229

总磁矩

3.7082

μB

其他信息

原型 ID

AB4C4D4_4_spg12

分解产物

Ce2Se3 Ce2SeO2 ZrO2

计算时间

2025-01-29 00:35:10

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: agm021123679).

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 agm021123679
data_agm021123679
_cell_length_a     8.35547
_cell_length_b     8.35547
_cell_length_c     10.06815
_cell_angle_alpha  62.70667
_cell_angle_beta   117.29333
_cell_angle_gamma  153.16382
_cell_volume       279.84542
_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 0.52260 0.47740 0.83329 1.00000
  Ce2 Ce 0.47740 0.52260 0.16671 1.00000
  Ce3 Ce 0.22231 0.77769 0.82437 1.00000
  Ce4 Ce 0.77769 0.22231 0.17563 1.00000
  Zr1 Zr 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.88364 0.11636 0.87204 1.00000
  Se2 Se 0.37255 0.62745 0.47541 1.00000
  Se3 Se 0.11636 0.88364 0.12796 1.00000
  Se4 Se 0.62745 0.37255 0.52459 1.00000
  O1 O 0.31601 0.68399 0.08796 1.00000
  O2 O 0.94739 0.05261 0.26492 1.00000
  O3 O 0.05261 0.94739 0.73508 1.00000
  O4 O 0.68399 0.31601 0.91204 1.00000

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