Pr6Ge3N

Alexandria ALEX

Alex-ID: agm003579261 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Pr6Ge3N

Alex-ID

agm003579261

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

549.18

Å³

晶胞参数 a

6.5937

晶胞参数 b

8.0106

晶胞参数 c

10.3980

α 角

90.00

β 角

89.29

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Pr6Ge3N

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.0858

eV/atom

形成能

-0.7721

eV/atom

校正后总能量

-116.4577

原始总能量

-116.4577

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

16.2554

总磁矩

0.0011

μB

其他信息

原型 ID

AB3C6_308_spg14

分解产物

Pr6N5 Pr4Ge3 Pr

计算时间

2022-03-30 08:37:04.672848

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: agm003579261).

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 agm003579261
data_agm003579261
_cell_length_a     6.59374
_cell_length_b     8.01064
_cell_length_c     10.39799
_cell_angle_alpha  90.00000
_cell_angle_beta   89.29425
_cell_angle_gamma  90.00000
_cell_volume       549.18098
_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 0.67757 0.16240 0.94045 1.00000
  Pr2 Pr 0.63819 0.20819 0.56170 1.00000
  Pr3 Pr 0.63468 0.45154 0.26664 1.00000
  Pr4 Pr 0.36532 0.54846 0.73336 1.00000
  Pr5 Pr 0.36181 0.79181 0.43830 1.00000
  Pr6 Pr 0.32243 0.83760 0.05955 1.00000
  Pr7 Pr 0.17757 0.33760 0.44045 1.00000
  Pr8 Pr 0.13819 0.29181 0.06170 1.00000
  Pr9 Pr 0.13468 0.04846 0.76664 1.00000
  Pr10 Pr 0.86532 0.95154 0.23336 1.00000
  Pr11 Pr 0.86181 0.70819 0.93830 1.00000
  Pr12 Pr 0.82243 0.66240 0.55955 1.00000
  Ge1 Ge 0.56546 0.89231 0.74794 1.00000
  Ge2 Ge 0.50000 0.50000 0.00000 1.00000
  Ge3 Ge 0.43454 0.10769 0.25206 1.00000
  Ge4 Ge 0.06546 0.60769 0.24794 1.00000
  Ge5 Ge 0.00000 0.00000 0.50000 1.00000
  Ge6 Ge 0.93454 0.39231 0.75206 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000

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