Gd3NCl6

Alexandria ALEX

Alex-ID: agm003226506 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Gd3NCl6

Alex-ID

agm003226506

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

500.69

Å³

晶胞参数 a

7.1766

晶胞参数 b

8.2469

晶胞参数 c

9.9148

α 角

75.91

β 角

71.13

γ 角

65.37

组成

元素组成（原子分数）

组成信息

化学式

Gd3NCl6

6.00 · 30.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0021

eV/atom

形成能

-2.5696

eV/atom

校正后总能量

-166.8294

原始总能量

-166.8294

电子结构

间接带隙

2.0707

直接带隙

2.0707

费米能级态密度

0.0000

总磁矩

14.0898

μB

其他信息

原型 ID

AB3C6_103_spg2

分解产物

Gd2NCl3 GdCl3

计算时间

2021-12-17 04:35:34.850721

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: agm003226506).

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 agm003226506
data_agm003226506
_cell_length_a     7.17656
_cell_length_b     8.24692
_cell_length_c     9.91480
_cell_angle_alpha  75.91499
_cell_angle_beta   71.12638
_cell_angle_gamma  65.36852
_cell_volume       500.69421
_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
  Gd1 Gd 0.59190 0.09130 0.68014 1.00000
  Gd2 Gd 0.71822 0.43392 0.77367 1.00000
  Gd3 Gd 0.26033 0.58222 0.62574 1.00000
  Gd4 Gd 0.28178 0.56608 0.22633 1.00000
  Gd5 Gd 0.40810 0.90870 0.31986 1.00000
  Gd6 Gd 0.73967 0.41778 0.37426 1.00000
  N1 N 0.40729 0.62853 0.38118 1.00000
  N2 N 0.59271 0.37147 0.61882 1.00000
  Cl1 Cl 0.30612 0.58086 0.90680 1.00000
  Cl2 Cl 0.27753 0.89185 0.10089 1.00000
  Cl3 Cl 0.00000 0.00000 0.50000 1.00000
  Cl4 Cl 0.82279 0.72123 0.79237 1.00000
  Cl5 Cl 0.16981 0.26323 0.78502 1.00000
  Cl6 Cl 0.72247 0.10815 0.89911 1.00000
  Cl7 Cl 0.53696 0.17601 0.39582 1.00000
  Cl8 Cl 0.17721 0.27877 0.20763 1.00000
  Cl9 Cl 0.46304 0.82399 0.60418 1.00000
  Cl10 Cl 0.69388 0.41914 0.09320 1.00000
  Cl11 Cl 0.83019 0.73677 0.21498 1.00000
  Cl12 Cl 0.00000 0.50000 0.50000 1.00000

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