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Ce(Y2Tm)2

Alexandria ALEX

Alex-ID: agm003453031 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Ce(Y2Tm)2
Alex-ID
agm003453031
元素数
3
位点数
14
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
451.95
ų
晶胞参数 a
5.5947
Å
晶胞参数 b
5.5778
Å
晶胞参数 c
16.7403
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.10
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(Y2Tm)2
Ce
2.00 · 14.3%
Y
8.00 · 57.1%
Tm
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1922
eV/atom
形成能
0.1861
eV/atom
校正后总能量
-78.8529
eV
原始总能量
-78.8529
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
30.0640
总磁矩
2.0028
μB

其他信息

原型 ID

AB2C4_970_spg194

分解产物

Y5Tm YTm2 Ce

计算时间

2022-02-20 06:04:09.406872

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: agm003453031).

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 agm003453031
data_agm003453031
_cell_length_a     5.59467
_cell_length_b     5.57775
_cell_length_c     16.74030
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.10039
_cell_volume       451.94710
_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 0.50216 0.00432 0.75000 1.00000
  Ce2 Ce 0.49784 0.99568 0.25000 1.00000
  Y1 Y 0.83125 0.66250 0.14476 1.00000
  Y2 Y 0.83125 0.66250 0.35524 1.00000
  Y3 Y 0.16875 0.33750 0.85524 1.00000
  Y4 Y 0.16875 0.33750 0.64476 1.00000
  Y5 Y 0.83548 0.67095 0.75000 1.00000
  Y6 Y 0.16452 0.32905 0.25000 1.00000
  Y7 Y 0.50000 0.00000 0.00000 1.00000
  Y8 Y 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.16549 0.33098 0.44396 1.00000
  Tm2 Tm 0.83451 0.66902 0.94396 1.00000
  Tm3 Tm 0.16549 0.33098 0.05604 1.00000
  Tm4 Tm 0.83451 0.66902 0.55604 1.00000
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