Y2Er(PN3)2

Alexandria ALEX

Alex-ID: agm033873874 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Y2Er(PN3)2

Alex-ID

agm033873874

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

153.81

Å³

晶胞参数 a

5.5091

晶胞参数 b

5.5095

晶胞参数 c

6.6578

α 角

65.57

β 角

65.60

γ 角

60.01

组成

元素组成（原子分数）

组成信息

化学式

Y2Er(PN3)2

2.00 · 18.2%

1.00 · 9.1%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0053

eV/atom

形成能

-1.3117

eV/atom

校正后总能量

-90.4520

原始总能量

-90.4520

电子结构

间接带隙

0.0000

直接带隙

0.4133

费米能级态密度

2.2107

总磁矩

0.7807

μB

其他信息

原型 ID

AB2C2D6_26_spg166

分解产物

Y3PN5 YEr2PN5 ErPN2 P3N5

计算时间

2024-12-28 07:28:48

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: agm033873874).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm033873874
data_agm033873874
_cell_length_a     5.50909
_cell_length_b     5.50954
_cell_length_c     6.65777
_cell_angle_alpha  65.57395
_cell_angle_beta   65.60396
_cell_angle_gamma  60.01401
_cell_volume       153.81195
_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 0.80152 0.80149 0.59545 1.00000
  Y2 Y 0.19850 0.19845 0.40461 1.00000
  Er1 Er 0.99998 0.00000 0.00003 1.00000
  P1 P 0.43442 0.43419 0.69699 1.00000
  P2 P 0.56558 0.56581 0.30300 1.00000
  N1 N 0.26155 0.63266 0.26657 1.00000
  N2 N 0.83904 0.26195 0.26639 1.00000
  N3 N 0.63246 0.83945 0.26634 1.00000
  N4 N 0.36753 0.16059 0.73359 1.00000
  N5 N 0.16099 0.73806 0.73358 1.00000
  N6 N 0.73843 0.36734 0.73345 1.00000

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