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Ce(YTm2)2

Alexandria ALEX

Alex-ID: agm005908076 · 空间群: R3m (#160)

基础信息

化学式
Ce(YTm2)2
Alex-ID
agm005908076
元素数
3
位点数
7
空间群
R3m (#160)
晶系
trigonal
体积
216.50
ų
晶胞参数 a
3.5557
Å
晶胞参数 b
3.5547
Å
晶胞参数 c
19.8871
Å
α 角
95.14
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(YTm2)2
Ce
1.00 · 14.3%
Y
2.00 · 28.6%
Tm
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0379
eV/atom
形成能
0.0310
eV/atom
校正后总能量
-36.5291
eV
原始总能量
-36.5291
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
12.9543
总磁矩
0.6899
μB

其他信息

原型 ID

AB2C4_3339_spg156

分解产物

YTm2 Ce

计算时间

2023-10-20 00:25:57

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: agm005908076).

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 agm005908076
data_agm005908076
_cell_length_a     3.55570
_cell_length_b     3.55466
_cell_length_c     19.88705
_cell_angle_alpha  95.13932
_cell_angle_beta   90.00061
_cell_angle_gamma  120.00909
_cell_volume       216.49502
_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 0.80934 0.61869 0.66790 1.00000
  Y1 Y 0.61954 0.23911 0.09471 1.00000
  Y2 Y 0.71499 0.42998 0.38114 1.00000
  Tm1 Tm 0.90451 0.80901 0.95111 1.00000
  Tm2 Tm 0.42834 0.85666 0.52433 1.00000
  Tm3 Tm 0.00101 0.00202 0.23730 1.00000
  Tm4 Tm 0.52367 0.04734 0.81151 1.00000
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