Pr5(YTm3)2

Alexandria ALEX

Alex-ID: agm005651602 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Pr5(YTm3)2

Alex-ID

agm005651602

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

862.51

Å³

晶胞参数 a

3.5958

晶胞参数 b

11.6910

晶胞参数 c

20.5172

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr5(YTm3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.1023

eV/atom

形成能

0.0981

eV/atom

校正后总能量

-124.7999

原始总能量

-124.7999

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

34.5351

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_66_spg55

分解产物

YTm7 YTm2 Pr

计算时间

2023-06-21 01:22:26.896330

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: agm005651602).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005651602
data_agm005651602
_cell_length_a     3.59579
_cell_length_b     11.69100
_cell_length_c     20.51720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       862.50871
_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 0.50000 0.30036 0.44921 1.00000
  Pr2 Pr 0.50000 0.69964 0.55079 1.00000
  Pr3 Pr 0.50000 0.80036 0.05079 1.00000
  Pr4 Pr 0.50000 0.19964 0.94921 1.00000
  Pr5 Pr 0.50000 0.58918 0.27502 1.00000
  Pr6 Pr 0.50000 0.41082 0.72498 1.00000
  Pr7 Pr 0.50000 0.08918 0.22498 1.00000
  Pr8 Pr 0.50000 0.91082 0.77502 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.33144 0.28687 1.00000
  Y2 Y 0.00000 0.66856 0.71313 1.00000
  Y3 Y 0.00000 0.83144 0.21313 1.00000
  Y4 Y 0.00000 0.16856 0.78687 1.00000
  Tm1 Tm 0.00000 0.07840 0.36661 1.00000
  Tm2 Tm 0.00000 0.92160 0.63339 1.00000
  Tm3 Tm 0.00000 0.57840 0.13339 1.00000
  Tm4 Tm 0.00000 0.42160 0.86661 1.00000
  Tm5 Tm 0.50000 0.32346 0.13455 1.00000
  Tm6 Tm 0.50000 0.67654 0.86545 1.00000
  Tm7 Tm 0.50000 0.82346 0.36545 1.00000
  Tm8 Tm 0.50000 0.17654 0.63455 1.00000
  Tm9 Tm 0.00000 0.56142 0.41997 1.00000
  Tm10 Tm 0.00000 0.43858 0.58003 1.00000
  Tm11 Tm 0.00000 0.06142 0.08003 1.00000
  Tm12 Tm 0.00000 0.93858 0.91997 1.00000

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