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Pr3NdTh2

Alexandria ALEX

Alex-ID: agm034264194 · 空间群: Cmmm (#65)

基础信息

化学式
Pr3NdTh2
Alex-ID
agm034264194
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
414.97
ų
晶胞参数 a
8.1235
Å
晶胞参数 b
8.1235
Å
晶胞参数 c
10.4774
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.12
°

组成

元素组成(原子分数)
组成信息
化学式
Pr3NdTh2
Pr
6.00 · 50.0%
Nd
2.00 · 16.7%
Th
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0711
eV/atom
形成能
0.0711
eV/atom
校正后总能量
-67.0852
eV
原始总能量
-67.0852
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0138
eV
费米能级态密度
18.1429
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1353_spg12

分解产物

Pr PrNd2 Th

计算时间

2025-04-14 06:03:58

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: agm034264194).

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 agm034264194
data_agm034264194
_cell_length_a     8.12348
_cell_length_b     8.12348
_cell_length_c     10.47743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11782
_cell_volume       414.96776
_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 0.33554 0.66446 0.24143 1.00000
  Pr2 Pr 0.00000 0.00000 0.75541 1.00000
  Pr3 Pr 0.66446 0.33554 0.75857 1.00000
  Pr4 Pr 0.33554 0.66446 0.75857 1.00000
  Pr5 Pr 0.66446 0.33554 0.24143 1.00000
  Pr6 Pr 0.00000 0.00000 0.24459 1.00000
  Nd1 Nd 0.83761 0.16239 0.50000 1.00000
  Nd2 Nd 0.16239 0.83761 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.00000 1.00000
  Th3 Th 0.83292 0.16708 0.00000 1.00000
  Th4 Th 0.16708 0.83292 0.00000 1.00000
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