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Ce2Y7Tm2

Alexandria ALEX

Alex-ID: agm005570018 · 空间群: C2/m (#12)

基础信息

化学式
Ce2Y7Tm2
Alex-ID
agm005570018
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
357.12
ų
晶胞参数 a
5.9857
Å
晶胞参数 b
8.0402
Å
晶胞参数 c
8.0402
Å
α 角
92.94
°
β 角
74.74
°
γ 角
74.74
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2Y7Tm2
Ce
2.00 · 18.2%
Y
7.00 · 63.6%
Tm
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2152
eV/atom
形成能
0.2096
eV/atom
校正后总能量
-63.7467
eV
原始总能量
-63.7467
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
24.8643
总磁矩
2.5035
μB

其他信息

原型 ID

A2B2C7_242_spg12

分解产物

Y5Tm YTm2 Ce

计算时间

2023-06-05 06:22:41.904484

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: agm005570018).

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 agm005570018
data_agm005570018
_cell_length_a     5.98570
_cell_length_b     8.04022
_cell_length_c     8.04022
_cell_angle_alpha  92.93745
_cell_angle_beta   74.74328
_cell_angle_gamma  74.74329
_cell_volume       357.12239
_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 0.50000 0.78830 0.21170 1.00000
  Ce2 Ce 0.50000 0.21170 0.78830 1.00000
  Y1 Y 0.17718 0.06673 0.58837 1.00000
  Y2 Y 0.82282 0.41163 0.93327 1.00000
  Y3 Y 0.82282 0.93327 0.41163 1.00000
  Y4 Y 0.17718 0.58837 0.06673 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
  Y6 Y 0.80602 0.40735 0.40735 1.00000
  Y7 Y 0.19398 0.59265 0.59265 1.00000
  Tm1 Tm 0.58606 0.77127 0.77127 1.00000
  Tm2 Tm 0.41394 0.22873 0.22873 1.00000
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