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Ce3Al2Os3

Alexandria ALEX

Alex-ID: agm009459474 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Ce3Al2Os3
Alex-ID
agm009459474
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
328.02
ų
晶胞参数 a
6.4149
Å
晶胞参数 b
6.4149
Å
晶胞参数 c
13.5291
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.90
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Al2Os3
Ce
6.00 · 37.5%
Al
4.00 · 25.0%
Os
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0828
eV/atom
形成能
-0.3411
eV/atom
校正后总能量
-123.4222
eV
原始总能量
-123.4222
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
17.3799
总磁矩
1.2471
μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

Ce2AlOs2 CeAlOs

计算时间

2025-03-09 10:33:32

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: agm009459474).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm009459474
data_agm009459474
_cell_length_a     6.41495
_cell_length_b     6.41495
_cell_length_c     13.52907
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.90139
_cell_volume       328.01977
_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 0.57346 0.42654 0.88301 1.00000
  Ce2 Ce 0.42654 0.57346 0.38301 1.00000
  Ce3 Ce 0.57346 0.42654 0.61699 1.00000
  Ce4 Ce 0.42654 0.57346 0.11699 1.00000
  Ce5 Ce 0.84764 0.15236 0.75000 1.00000
  Ce6 Ce 0.15236 0.84764 0.25000 1.00000
  Al1 Al 0.72867 0.27133 0.42509 1.00000
  Al2 Al 0.27133 0.72867 0.92509 1.00000
  Al3 Al 0.72867 0.27133 0.07491 1.00000
  Al4 Al 0.27133 0.72867 0.57491 1.00000
  Os1 Os 0.89950 0.10050 0.95366 1.00000
  Os2 Os 0.10050 0.89950 0.45366 1.00000
  Os3 Os 0.89950 0.10050 0.54634 1.00000
  Os4 Os 0.10050 0.89950 0.04634 1.00000
  Os5 Os 0.16902 0.83098 0.75000 1.00000
  Os6 Os 0.83098 0.16902 0.25000 1.00000
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