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NdPaSe2

Alexandria ALEX

Alex-ID: agm005678044 · 空间群: P6_3/mmc (#194)

基础信息

化学式
NdPaSe2
Alex-ID
agm005678044
元素数
3
位点数
8
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
203.02
ų
晶胞参数 a
4.0149
Å
晶胞参数 b
4.0149
Å
晶胞参数 c
14.5431
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
NdPaSe2
Nd
2.00 · 25.0%
Pa
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0565
eV/atom
形成能
-1.4575
eV/atom
校正后总能量
-54.1643
eV
原始总能量
-54.1643
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
11.1440
总磁矩
2.0854
μB

其他信息

原型 ID

ABC2_744_spg194

分解产物

Nd5Se6 PaSe Pa

计算时间

2023-07-13 11:32:18.996614

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: agm005678044).

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 agm005678044
data_agm005678044
_cell_length_a     4.01493
_cell_length_b     4.01493
_cell_length_c     14.54314
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       203.02250
_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
  Nd1 Nd 0.66667 0.33333 0.25000 1.00000
  Nd2 Nd 0.33333 0.66667 0.75000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33333 0.66667 0.37894 1.00000
  Se2 Se 0.66667 0.33333 0.87894 1.00000
  Se3 Se 0.66667 0.33333 0.62106 1.00000
  Se4 Se 0.33333 0.66667 0.12106 1.00000
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