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NdPN2

Alexandria ALEX

Alex-ID: agm005702145 · 空间群: P1 (#1)

基础信息

化学式
NdPN2
Alex-ID
agm005702145
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
134.82
ų
晶胞参数 a
4.3999
Å
晶胞参数 b
7.1308
Å
晶胞参数 c
4.9902
Å
α 角
67.18
°
β 角
89.48
°
γ 角
108.97
°

组成

元素组成(原子分数)
组成信息
化学式
NdPN2
Nd
2.00 · 25.0%
P
2.00 · 25.0%
N
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0635
eV/atom
形成能
-1.0650
eV/atom
校正后总能量
-60.6943
eV
原始总能量
-60.6943
eV

电子结构

间接带隙
1.2071
eV
直接带隙
1.6507
eV
费米能级态密度
-0.0023
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_351_spg1

分解产物

Nd2PN4 NdP P3N5

计算时间

2023-07-13 04:47:14.165532

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: agm005702145).

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 agm005702145
data_agm005702145
_cell_length_a     4.39991
_cell_length_b     7.13077
_cell_length_c     4.99025
_cell_angle_alpha  67.17813
_cell_angle_beta   89.48146
_cell_angle_gamma  108.96997
_cell_volume       134.82308
_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 0.53418 0.19782 0.42257 1.00000
  Nd2 Nd 0.76920 0.69025 0.63828 1.00000
  P1 P 0.34359 0.71147 0.11313 1.00000
  P2 P 0.09489 0.16983 0.95128 1.00000
  N1 N 0.60100 0.59068 0.19856 1.00000
  N2 N 0.31658 0.79893 0.76509 1.00000
  N3 N 0.96937 0.08687 0.29766 1.00000
  N4 N 0.48221 0.29242 0.86642 1.00000
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