HfH7Pd12

Alexandria ALEX

Alex-ID: agm006627273 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

HfH7Pd12

Alex-ID

agm006627273

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

222.41

Å³

晶胞参数 a

6.4681

晶胞参数 b

6.4675

晶胞参数 c

6.4681

α 角

107.46

β 角

107.47

γ 角

107.46

组成

元素组成（原子分数）

组成信息

化学式

HfH7Pd12

1.00 · 5.0%

7.00 · 35.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0475

eV/atom

形成能

-0.2590

eV/atom

校正后总能量

-100.1250

原始总能量

-100.1250

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.3859

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_21_spg148

分解产物

HfPd5 HPd

计算时间

2024-03-04 01:39:45.556037

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: agm006627273).

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 agm006627273
data_agm006627273
_cell_length_a     6.46812
_cell_length_b     6.46751
_cell_length_c     6.46805
_cell_angle_alpha  107.46402
_cell_angle_beta   107.46790
_cell_angle_gamma  107.46478
_cell_volume       222.41424
_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 0.99989 0.99990 0.00025 1.00000
  H1 H 0.83420 0.96751 0.61199 1.00000
  H2 H 0.03206 0.38824 0.16668 1.00000
  H3 H 0.38833 0.16489 0.03308 1.00000
  H4 H 0.50122 0.50351 0.49594 1.00000
  H5 H 0.61115 0.83294 0.96735 1.00000
  H6 H 0.96667 0.61138 0.83486 1.00000
  H7 H 0.16635 0.03325 0.38890 1.00000
  Pd1 Pd 0.76242 0.92291 0.29596 1.00000
  Pd2 Pd 0.07716 0.70419 0.23780 1.00000
  Pd3 Pd 0.37999 0.46129 0.15451 1.00000
  Pd4 Pd 0.53839 0.84522 0.62010 1.00000
  Pd5 Pd 0.70409 0.23745 0.07699 1.00000
  Pd6 Pd 0.84545 0.61985 0.53868 1.00000
  Pd7 Pd 0.15477 0.37985 0.46174 1.00000
  Pd8 Pd 0.29557 0.76212 0.92286 1.00000
  Pd9 Pd 0.46149 0.15452 0.38005 1.00000
  Pd10 Pd 0.62010 0.53829 0.84542 1.00000
  Pd11 Pd 0.92299 0.29568 0.76240 1.00000
  Pd12 Pd 0.23774 0.07703 0.70441 1.00000

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