CeSmEr3

Alexandria ALEX

Alex-ID: agm005804359 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

CeSmEr3

Alex-ID

agm005804359

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

649.98

Å³

晶胞参数 a

11.0052

晶胞参数 b

6.9495

晶胞参数 c

8.6818

α 角

78.21

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

CeSmEr3

4.00 · 20.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.2521

eV/atom

形成能

0.2480

eV/atom

校正后总能量

-92.4236

原始总能量

-92.4236

电子结构

间接带隙

0.0000

直接带隙

0.0013

费米能级态密度

43.6746

总磁矩

4.6217

μB

其他信息

原型 ID

ABC3_7497_spg11

分解产物

SmEr2 Sm2Er7 Ce

计算时间

2023-07-03 21:01:08.601487

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: agm005804359).

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 agm005804359
data_agm005804359
_cell_length_a     11.00525
_cell_length_b     6.94952
_cell_length_c     8.68176
_cell_angle_alpha  78.20996
_cell_angle_beta   90.00226
_cell_angle_gamma  89.99858
_cell_volume       649.98295
_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 0.75000 0.50939 0.94267 1.00000
  Ce2 Ce 0.75000 0.17959 0.31090 1.00000
  Ce3 Ce 0.25000 0.49061 0.05733 1.00000
  Ce4 Ce 0.25000 0.82041 0.68910 1.00000
  Sm1 Sm 0.25000 0.97491 0.05629 1.00000
  Sm2 Sm 0.75000 0.02509 0.94371 1.00000
  Sm3 Sm 0.24999 0.32099 0.69008 1.00000
  Sm4 Sm 0.75001 0.67901 0.30992 1.00000
  Er1 Er 0.50352 0.74690 0.00106 1.00000
  Er2 Er 0.05651 0.91431 0.34969 1.00000
  Er3 Er 0.49648 0.25310 0.99894 1.00000
  Er4 Er 0.94349 0.08569 0.65031 1.00000
  Er5 Er 0.00352 0.25310 0.99895 1.00000
  Er6 Er 0.55650 0.08565 0.65031 1.00000
  Er7 Er 0.99648 0.74690 0.00105 1.00000
  Er8 Er 0.44350 0.91435 0.34969 1.00000
  Er9 Er 0.55840 0.58415 0.65490 1.00000
  Er10 Er 0.05840 0.41581 0.34510 1.00000
  Er11 Er 0.44160 0.41585 0.34510 1.00000
  Er12 Er 0.94160 0.58419 0.65490 1.00000

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