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YTh2PN5

Alexandria ALEX

Alex-ID: agm005146233 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
YTh2PN5
Alex-ID
agm005146233
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
253.45
ų
晶胞参数 a
5.6037
Å
晶胞参数 b
6.7252
Å
晶胞参数 c
6.7252
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
YTh2PN5
Y
2.00 · 11.1%
Th
4.00 · 22.2%
P
2.00 · 11.1%
N
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.4251
eV/atom
形成能
-1.1903
eV/atom
校正后总能量
-154.3864
eV
原始总能量
-154.3864
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
5.6040
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_244_spg127

分解产物

Th4P3N4 Th3PN6 Y2ThPN5 Th3N4

计算时间

2023-01-16 21:23:31.184204

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: agm005146233).

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 agm005146233
data_agm005146233
_cell_length_a     5.60369
_cell_length_b     6.72520
_cell_length_c     6.72520
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.44560
_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
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.67884 0.17884 1.00000
  Th2 Th 0.50000 0.17884 0.32116 1.00000
  Th3 Th 0.50000 0.82116 0.67884 1.00000
  Th4 Th 0.50000 0.32116 0.82116 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  N3 N 0.22021 0.13148 0.63148 1.00000
  N4 N 0.22021 0.86852 0.36852 1.00000
  N5 N 0.22021 0.36852 0.13148 1.00000
  N6 N 0.22021 0.63148 0.86852 1.00000
  N7 N 0.77979 0.13148 0.63148 1.00000
  N8 N 0.77979 0.63148 0.86852 1.00000
  N9 N 0.77979 0.86852 0.36852 1.00000
  N10 N 0.77979 0.36852 0.13148 1.00000
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