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CeSmY3

Alexandria ALEX

Alex-ID: agm005804277 · 空间群: Fmmm (#69)

基础信息

化学式
CeSmY3
Alex-ID
agm005804277
元素数
3
位点数
10
空间群
Fmmm (#69)
晶系
orthorhombic
体积
328.64
ų
晶胞参数 a
6.1514
Å
晶胞参数 b
6.7629
Å
晶胞参数 c
9.3878
Å
α 角
81.44
°
β 角
70.89
°
γ 角
62.95
°

组成

元素组成(原子分数)
组成信息
化学式
CeSmY3
Ce
2.00 · 20.0%
Sm
2.00 · 20.0%
Y
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1981
eV/atom
形成能
0.1928
eV/atom
校正后总能量
-58.1648
eV
原始总能量
-58.1648
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
21.2350
总磁矩
2.0293
μB

其他信息

原型 ID

ABC3_7498_spg12

分解产物

Sm2Y7 SmY2 Ce

计算时间

2023-07-06 06:19:03.727432

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: agm005804277).

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 agm005804277
data_agm005804277
_cell_length_a     6.15141
_cell_length_b     6.76291
_cell_length_c     9.38781
_cell_angle_alpha  81.43520
_cell_angle_beta   70.88501
_cell_angle_gamma  62.94858
_cell_volume       328.64230
_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 0.11238 0.77524 0.00000 1.00000
  Ce2 Ce 0.88762 0.22476 0.00000 1.00000
  Sm1 Sm 0.24861 0.50279 0.50000 1.00000
  Sm2 Sm 0.75139 0.49721 0.50000 1.00000
  Y1 Y 0.80958 0.00000 0.37700 1.00000
  Y2 Y 0.19042 0.00000 0.62300 1.00000
  Y3 Y 0.26242 0.27791 0.19793 1.00000
  Y4 Y 0.45966 0.27791 0.80207 1.00000
  Y5 Y 0.73758 0.72209 0.80207 1.00000
  Y6 Y 0.54034 0.72209 0.19793 1.00000
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