Y2HfAs3

Alexandria ALEX

Alex-ID: agm033686884 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Y2HfAs3

Alex-ID

agm033686884

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

549.20

Å³

晶胞参数 a

13.3245

晶胞参数 b

12.7048

晶胞参数 c

6.9520

α 角

79.50

β 角

69.64

γ 角

30.86

组成

元素组成（原子分数）

组成信息

化学式

Y2HfAs3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0094

eV/atom

形成能

-1.3639

eV/atom

校正后总能量

-180.0463

原始总能量

-180.0463

电子结构

间接带隙

0.0000

直接带隙

0.0072

费米能级态密度

7.0706

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

HfAs YAs

计算时间

2025-01-17 16:04:57

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: agm033686884).

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 agm033686884
data_agm033686884
_cell_length_a     13.32447
_cell_length_b     12.70483
_cell_length_c     6.95201
_cell_angle_alpha  79.49671
_cell_angle_beta   69.63908
_cell_angle_gamma  30.86421
_cell_volume       549.20086
_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 0.49802 0.49802 0.00198 1.00000
  Y2 Y 0.91828 0.91828 0.08172 1.00000
  Y3 Y 0.33172 0.33172 0.16828 1.00000
  Y4 Y 0.75198 0.75198 0.24802 1.00000
  Y5 Y 0.24802 0.24802 0.75198 1.00000
  Y6 Y 0.16828 0.16828 0.33172 1.00000
  Y7 Y 0.08172 0.08172 0.91828 1.00000
  Y8 Y 0.00198 0.00198 0.49802 1.00000
  Hf1 Hf 0.41647 0.41647 0.58353 1.00000
  Hf2 Hf 0.83353 0.83353 0.66647 1.00000
  Hf3 Hf 0.66647 0.66647 0.83353 1.00000
  Hf4 Hf 0.58353 0.58353 0.41647 1.00000
  As1 As 0.16326 0.66514 0.34976 1.00000
  As2 As 0.66514 0.16326 0.82183 1.00000
  As3 As 0.08674 0.58486 0.90024 1.00000
  As4 As 0.58486 0.08674 0.42817 1.00000
  As5 As 0.98512 0.51488 0.51488 1.00000
  As6 As 0.51488 0.98512 0.98512 1.00000
  As7 As 0.42817 0.90024 0.58486 1.00000
  As8 As 0.90024 0.42817 0.08674 1.00000
  As9 As 0.82183 0.34976 0.66514 1.00000
  As10 As 0.34976 0.82183 0.16326 1.00000
  As11 As 0.26488 0.73512 0.73512 1.00000
  As12 As 0.73512 0.26488 0.26488 1.00000

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