Y3ErHf2N6

Alexandria ALEX

Alex-ID: agm034755504 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Y3ErHf2N6

Alex-ID

agm034755504

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

161.78

Å³

晶胞参数 a

7.5341

晶胞参数 b

7.5341

晶胞参数 c

6.7600

α 角

76.69

β 角

103.31

γ 角

154.29

组成

元素组成（原子分数）

组成信息

化学式

Y3ErHf2N6

3.00 · 25.0%

1.00 · 8.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0066

eV/atom

形成能

-1.9592

eV/atom

校正后总能量

-115.0845

原始总能量

-115.0845

电子结构

间接带隙

0.0000

直接带隙

0.0118

费米能级态密度

1.9073

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

Y3ErHf2N6

计算时间

2025-02-05 18:15:03

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: agm034755504).

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 agm034755504
data_agm034755504
_cell_length_a     7.53407
_cell_length_b     7.53407
_cell_length_c     6.75997
_cell_angle_alpha  76.68949
_cell_angle_beta   103.31051
_cell_angle_gamma  154.28529
_cell_volume       161.77938
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83347 0.16653 0.66673 1.00000
  Y3 Y 0.16653 0.83347 0.33327 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.83295 0.16705 0.16592 1.00000
  Hf2 Hf 0.16705 0.83295 0.83408 1.00000
  N1 N 0.33299 0.66701 0.39698 1.00000
  N2 N 0.67257 0.32743 0.06938 1.00000
  N3 N 0.66701 0.33299 0.60302 1.00000
  N4 N 0.00859 0.99141 0.75261 1.00000
  N5 N 0.99141 0.00859 0.24739 1.00000
  N6 N 0.32743 0.67257 0.93062 1.00000

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