Ho2Hf3Si4

Alexandria ALEX

Alex-ID: agm005679796 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Ho2Hf3Si4

Alex-ID

agm005679796

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

351.92

Å³

晶胞参数 a

7.0479

晶胞参数 b

7.2583

晶胞参数 c

7.2551

α 角

90.00

β 角

90.00

γ 角

108.52

组成

元素组成（原子分数）

组成信息

化学式

Ho2Hf3Si4

4.00 · 22.2%

6.00 · 33.3%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.8327

eV/atom

校正后总能量

-136.4069

原始总能量

-136.4069

电子结构

间接带隙

0.0000

直接带隙

0.0058

费米能级态密度

13.3527

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C4_1306_spg14

分解产物

Ho2Hf3Si4

计算时间

2023-06-30 21:40:20.582066

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: agm005679796).

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 agm005679796
data_agm005679796
_cell_length_a     7.04793
_cell_length_b     7.25832
_cell_length_c     7.25507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.52239
_cell_volume       351.91570
_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
  Ho1 Ho 0.57083 0.19047 0.32896 1.00000
  Ho2 Ho 0.92917 0.80953 0.82896 1.00000
  Ho3 Ho 0.42917 0.80953 0.67104 1.00000
  Ho4 Ho 0.07083 0.19047 0.17104 1.00000
  Hf1 Hf 0.00000 0.50000 0.50000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  Hf3 Hf 0.74884 0.25208 0.82010 1.00000
  Hf4 Hf 0.75116 0.74792 0.32010 1.00000
  Hf5 Hf 0.25116 0.74792 0.17990 1.00000
  Hf6 Hf 0.24884 0.25208 0.67990 1.00000
  Si1 Si 0.86794 0.08183 0.53235 1.00000
  Si2 Si 0.63206 0.91817 0.03235 1.00000
  Si3 Si 0.13206 0.91817 0.46765 1.00000
  Si4 Si 0.36794 0.08183 0.96765 1.00000
  Si5 Si 0.86998 0.49044 0.12438 1.00000
  Si6 Si 0.63002 0.50956 0.62438 1.00000
  Si7 Si 0.13002 0.50956 0.87562 1.00000
  Si8 Si 0.36998 0.49044 0.37562 1.00000

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