Hf3(CuPd2)2

Alexandria ALEX

Alex-ID: agm005686373 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Hf3(CuPd2)2

Alex-ID

agm005686373

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

298.22

Å³

晶胞参数 a

4.8558

晶胞参数 b

8.0772

晶胞参数 c

8.0772

α 角

72.88

β 角

82.02

γ 角

82.02

组成

元素组成（原子分数）

组成信息

化学式

Hf3(CuPd2)2

6.00 · 33.3%

4.00 · 22.2%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0641

eV/atom

形成能

-0.5671

eV/atom

校正后总能量

-128.1100

原始总能量

-128.1100

电子结构

间接带隙

0.0000

直接带隙

0.0597

费米能级态密度

8.0566

总磁矩

0.0001

μB

其他信息

原型 ID

A2B3C4_295_spg15

分解产物

Hf3Pd5 HfCuPd HfPd3

计算时间

2023-06-26 22:47:50.051042

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: agm005686373).

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

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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 agm005686373
data_agm005686373
_cell_length_a     4.85580
_cell_length_b     8.07720
_cell_length_c     8.07720
_cell_angle_alpha  72.88224
_cell_angle_beta   82.01714
_cell_angle_gamma  82.01714
_cell_volume       298.21861
_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
  Hf1 Hf 0.08282 0.95537 0.70674 1.00000
  Hf2 Hf 0.41718 0.29326 0.04463 1.00000
  Hf3 Hf 0.91718 0.04463 0.29326 1.00000
  Hf4 Hf 0.58282 0.70674 0.95537 1.00000
  Hf5 Hf 0.25000 0.37422 0.62578 1.00000
  Hf6 Hf 0.75000 0.62578 0.37422 1.00000
  Cu1 Cu 0.19526 0.73088 0.47771 1.00000
  Cu2 Cu 0.30474 0.52229 0.26912 1.00000
  Cu3 Cu 0.80474 0.26912 0.52229 1.00000
  Cu4 Cu 0.69526 0.47771 0.73088 1.00000
  Pd1 Pd 0.53222 0.06852 0.81415 1.00000
  Pd2 Pd 0.96778 0.18585 0.93148 1.00000
  Pd3 Pd 0.46778 0.93148 0.18585 1.00000
  Pd4 Pd 0.03222 0.81415 0.06852 1.00000
  Pd5 Pd 0.63880 0.83477 0.59176 1.00000
  Pd6 Pd 0.86120 0.40824 0.16523 1.00000
  Pd7 Pd 0.36120 0.16523 0.40824 1.00000
  Pd8 Pd 0.13880 0.59176 0.83477 1.00000

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