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CeNd2Y5Tm

Alexandria ALEX

Alex-ID: agm005176145 · 空间群: I4/mcm (#140)

基础信息

化学式
CeNd2Y5Tm
Alex-ID
agm005176145
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
582.57
ų
晶胞参数 a
8.5819
Å
晶胞参数 b
8.5819
Å
晶胞参数 c
9.9696
Å
α 角
115.49
°
β 角
115.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeNd2Y5Tm
Ce
2.00 · 11.1%
Nd
4.00 · 22.2%
Y
10.00 · 55.6%
Tm
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2709
eV/atom
形成能
0.2632
eV/atom
校正后总能量
-99.7934
eV
原始总能量
-99.7934
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
31.5188
总磁矩
1.9819
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Y5Tm NdY2 Ce YTm2

计算时间

2023-01-19 16:32:06.978733

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: agm005176145).

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 agm005176145
data_agm005176145
_cell_length_a     8.58190
_cell_length_b     8.58190
_cell_length_c     9.96960
_cell_angle_alpha  115.49317
_cell_angle_beta   115.49317
_cell_angle_gamma  90.00000
_cell_volume       582.56517
_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 0.25000 0.75000 0.50000 1.00000
  Ce2 Ce 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.12081 0.37919 0.00000 1.00000
  Nd2 Nd 0.62081 0.12081 1.00000 1.00000
  Nd3 Nd 0.37919 0.87919 0.00000 1.00000
  Nd4 Nd 0.87919 0.62081 0.00000 1.00000
  Y1 Y 0.93796 0.43796 0.28288 1.00000
  Y2 Y 0.65507 0.15507 0.71712 1.00000
  Y3 Y 0.06204 0.56204 0.71712 1.00000
  Y4 Y 0.15507 0.06204 0.71712 1.00000
  Y5 Y 0.56204 0.65507 0.71712 1.00000
  Y6 Y 0.84493 0.93796 0.28288 1.00000
  Y7 Y 0.43796 0.34493 0.28288 1.00000
  Y8 Y 0.34493 0.84493 0.28288 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.25000 0.50000 1.00000
  Tm2 Tm 0.75000 0.75000 0.50000 1.00000
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