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K2(PrTh)3

Alexandria ALEX

Alex-ID: agm010085329 · 空间群: Pmmm (#47)

基础信息

化学式
K2(PrTh)3
Alex-ID
agm010085329
元素数
3
位点数
8
空间群
Pmmm (#47)
晶系
orthorhombic
体积
296.54
ų
晶胞参数 a
6.1560
Å
晶胞参数 b
6.3775
Å
晶胞参数 c
7.5532
Å
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
K2(PrTh)3
K
2.00 · 25.0%
Pr
3.00 · 37.5%
Th
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.5155
eV/atom
形成能
0.5155
eV/atom
校正后总能量
-34.6993
eV
原始总能量
-34.6993
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
10.1864
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1480_spg47

分解产物

K Pr Th

计算时间

2024-06-24 11:48:04.235719

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: agm010085329).

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 agm010085329
data_agm010085329
_cell_length_a     6.15597
_cell_length_b     6.37751
_cell_length_c     7.55319
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       296.53614
_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
  K1 K 0.00000 0.50000 0.74649 1.00000
  K2 K 0.00000 0.50000 0.25351 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.50000 0.50000 0.00000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.77555 1.00000
  Th2 Th 0.50000 0.00000 0.22445 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
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