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Pr2SmTm5Th

Alexandria ALEX

Alex-ID: agm005166208 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Pr2SmTm5Th
Alex-ID
agm005166208
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
579.90
ų
晶胞参数 a
8.6750
Å
晶胞参数 b
8.6750
Å
晶胞参数 c
9.8492
Å
α 角
116.13
°
β 角
116.13
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pr2SmTm5Th
Pr
4.00 · 22.2%
Sm
2.00 · 11.1%
Tm
10.00 · 55.6%
Th
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2972
eV/atom
形成能
0.2891
eV/atom
校正后总能量
-82.9384
eV
原始总能量
-82.9384
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
21.9363
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

PrSm4 Sm2Tm7 Pr Tm2Th

计算时间

2023-01-17 22:06:13.996649

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: agm005166208).

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 agm005166208
data_agm005166208
_cell_length_a     8.67503
_cell_length_b     8.67503
_cell_length_c     9.84917
_cell_angle_alpha  116.12902
_cell_angle_beta   116.12902
_cell_angle_gamma  90.00000
_cell_volume       579.90294
_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 0.11686 0.38314 0.00000 1.00000
  Pr2 Pr 0.61686 0.11686 0.00000 1.00000
  Pr3 Pr 0.38314 0.88314 1.00000 1.00000
  Pr4 Pr 0.88314 0.61686 0.00000 1.00000
  Sm1 Sm 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Tm1 Tm 0.92666 0.42666 0.28043 1.00000
  Tm2 Tm 0.64623 0.14623 0.71957 1.00000
  Tm3 Tm 0.07334 0.57334 0.71957 1.00000
  Tm4 Tm 0.14623 0.07334 0.71957 1.00000
  Tm5 Tm 0.57334 0.64623 0.71957 1.00000
  Tm6 Tm 0.85377 0.92666 0.28043 1.00000
  Tm7 Tm 0.42666 0.35377 0.28043 1.00000
  Tm8 Tm 0.35377 0.85377 0.28043 1.00000
  Tm9 Tm 0.50000 0.50000 0.00000 1.00000
  Tm10 Tm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.25000 0.25000 0.50000 1.00000
  Th2 Th 0.75000 0.75000 0.50000 1.00000
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