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PrU2TaN4

Alexandria ALEX

Alex-ID: agm011704048 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
PrU2TaN4
Alex-ID
agm011704048
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
223.39
ų
晶胞参数 a
6.8113
Å
晶胞参数 b
6.8113
Å
晶胞参数 c
6.8113
Å
α 角
119.07
°
β 角
120.92
°
γ 角
90.01
°

组成

元素组成（原子分数）
组成信息
化学式
PrU2TaN4
Pr
2.00 · 12.5%
U
4.00 · 25.0%
Ta
2.00 · 12.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1416
eV/atom
形成能
-1.3875
eV/atom
校正后总能量
-164.2448
eV
原始总能量
-164.2448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
17.4111
总磁矩
5.4312
μB

其他信息

原型 ID

ABC2D4_760_spg74

分解产物

UN UTaN2 Pr2UN3

计算时间

2024-06-27 09:23:16.307277

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: agm011704048).

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 agm011704048
data_agm011704048
_cell_length_a     6.81134
_cell_length_b     6.81134
_cell_length_c     6.81134
_cell_angle_alpha  119.07088
_cell_angle_beta   120.92456
_cell_angle_gamma  90.01144
_cell_volume       223.38618
_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 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  U1 U 0.50000 0.50000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  U4 U 0.00000 0.00000 0.50000 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.00000 0.50000 1.00000
  N1 N 0.23954 0.21455 0.47500 1.00000
  N2 N 0.23954 0.76454 0.02500 1.00000
  N3 N 0.76046 0.23546 0.97500 1.00000
  N4 N 0.76046 0.78545 0.52500 1.00000
  N5 N 0.20812 0.23334 0.97478 1.00000
  N6 N 0.75856 0.23334 0.52522 1.00000
  N7 N 0.24144 0.76666 0.47478 1.00000
  N8 N 0.79188 0.76666 0.02522 1.00000
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