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CaY2Hf3N6

Alexandria ALEX

Alex-ID: agm033568675 · 空间群: C2/m (#12)

基础信息

化学式
CaY2Hf3N6
Alex-ID
agm033568675
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
156.25
ų
晶胞参数 a
7.4747
Å
晶胞参数 b
7.4747
Å
晶胞参数 c
6.7124
Å
α 角
75.77
°
β 角
104.23
°
γ 角
154.50
°

组成

元素组成(原子分数)
组成信息
化学式
CaY2Hf3N6
Ca
1.00 · 8.3%
Y
2.00 · 16.7%
Hf
3.00 · 25.0%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0028
eV/atom
形成能
-1.9150
eV/atom
校正后总能量
-115.4838
eV
原始总能量
-115.4838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0876
eV
费米能级态密度
1.6980
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CaY3Hf4N8 CaYHf2N4

计算时间

2024-12-22 13:08:34

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: agm033568675).

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 agm033568675
data_agm033568675
_cell_length_a     7.47473
_cell_length_b     7.47473
_cell_length_c     6.71239
_cell_angle_alpha  75.77488
_cell_angle_beta   104.22512
_cell_angle_gamma  154.49946
_cell_volume       156.25040
_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
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.16576 0.83424 0.33109 1.00000
  Y2 Y 0.83424 0.16576 0.66891 1.00000
  Hf1 Hf 0.50000 0.50000 0.50000 1.00000
  Hf2 Hf 0.16558 0.83442 0.83309 1.00000
  Hf3 Hf 0.83442 0.16558 0.16691 1.00000
  N1 N 0.67355 0.32645 0.06842 1.00000
  N2 N 0.33881 0.66119 0.40334 1.00000
  N3 N 0.32645 0.67355 0.93158 1.00000
  N4 N 0.00632 0.99368 0.73039 1.00000
  N5 N 0.99368 0.00632 0.26961 1.00000
  N6 N 0.66119 0.33881 0.59666 1.00000
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