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CeSm2Er5

Alexandria ALEX

Alex-ID: agm005947713 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
CeSm2Er5
Alex-ID
agm005947713
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
502.52
ų
晶胞参数 a
9.8209
Å
晶胞参数 b
6.4221
Å
晶胞参数 c
10.7901
Å
α 角
119.84
°
β 角
117.07
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CeSm2Er5
Ce
2.00 · 12.5%
Sm
4.00 · 25.0%
Er
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1938
eV/atom
形成能
0.1894
eV/atom
校正后总能量
-73.3595
eV
原始总能量
-73.3595
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
29.9397
总磁矩
3.1430
μB

其他信息

原型 ID

AB2C5_1015_spg15

分解产物

SmEr2 Sm2Er7 Ce

计算时间

2023-09-07 22:11:13

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: agm005947713).

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 agm005947713
data_agm005947713
_cell_length_a     9.82093
_cell_length_b     6.42205
_cell_length_c     10.79011
_cell_angle_alpha  119.84389
_cell_angle_beta   117.07069
_cell_angle_gamma  90.00000
_cell_volume       502.51627
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.17498 0.45452 0.83889 1.00000
  Sm2 Sm 0.66391 0.95452 0.83889 1.00000
  Sm3 Sm 0.82502 0.54548 0.16111 1.00000
  Sm4 Sm 0.33609 0.04548 0.16111 1.00000
  Er1 Er 0.49260 0.43962 0.80121 1.00000
  Er2 Er 0.94379 0.75000 1.00000 1.00000
  Er3 Er 0.05621 0.25000 0.00000 1.00000
  Er4 Er 0.89233 0.63265 0.60439 1.00000
  Er5 Er 0.10767 0.36735 0.39561 1.00000
  Er6 Er 0.71206 0.13265 0.60439 1.00000
  Er7 Er 0.28794 0.86735 0.39561 1.00000
  Er8 Er 0.50740 0.56038 0.19879 1.00000
  Er9 Er 0.30861 0.93962 0.80121 1.00000
  Er10 Er 0.69139 0.06038 0.19879 1.00000
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