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Pr2Nd(Y2Tm)2

Alexandria ALEX

Alex-ID: agm004569239 · 空间群: P-1 (#2)

基础信息

化学式
Pr2Nd(Y2Tm)2
Alex-ID
agm004569239
元素数
4
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
299.16
ų
晶胞参数 a
6.8356
Å
晶胞参数 b
10.0519
Å
晶胞参数 c
6.6635
Å
α 角
121.18
°
β 角
126.90
°
γ 角
59.10
°

组成

元素组成(原子分数)
组成信息
化学式
Pr2Nd(Y2Tm)2
Pr
2.00 · 22.2%
Nd
1.00 · 11.1%
Y
4.00 · 44.4%
Tm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0857
eV/atom
形成能
0.0775
eV/atom
校正后总能量
-48.4376
eV
原始总能量
-48.4376
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
14.2877
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D4_213_spg12

分解产物

Pr2NdY6 Pr3NdY4 Pr3Nd3Y2 YTm2

计算时间

2022-06-20 09:07:26.643514

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: agm004569239).

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 agm004569239
data_agm004569239
_cell_length_a     6.83558
_cell_length_b     10.05188
_cell_length_c     6.66350
_cell_angle_alpha  121.18206
_cell_angle_beta   126.90452
_cell_angle_gamma  59.09870
_cell_volume       299.16293
_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
  Pr1 Pr 0.26771 0.65405 0.59924 1.00000
  Pr2 Pr 0.73229 0.34595 0.40076 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.74097 0.88246 0.20104 1.00000
  Y2 Y 0.61426 0.75921 0.50528 1.00000
  Y3 Y 0.25903 0.11754 0.79896 1.00000
  Y4 Y 0.38574 0.24079 0.49472 1.00000
  Tm1 Tm 0.81917 0.44838 0.03551 1.00000
  Tm2 Tm 0.18083 0.55162 0.96449 1.00000
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