Hf5Sc5(Si3H)2

Alexandria ALEX

Alex-ID: agm073027872 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Hf5Sc5(Si3H)2

Alex-ID

agm073027872

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

303.53

Å³

晶胞参数 a

7.8920

晶胞参数 b

7.8920

晶胞参数 c

5.6306

α 角

90.00

β 角

90.00

γ 角

120.06

组成

元素组成（原子分数）

组成信息

化学式

Hf5Sc5(Si3H)2

5.00 · 27.8%

6.00 · 33.3%

2.00 · 11.1%

能量与稳定性

凸包上方能量

0.0376

eV/atom

形成能

-0.7570

eV/atom

校正后总能量

-134.0691

原始总能量

-134.0691

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.8676

总磁矩

0.0012

μB

其他信息

原型 ID

A2B5C5D6_1_spg38

分解产物

Sc5Si3H Hf3Si2 ScH2

计算时间

2024-10-28 22:06:12

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: agm073027872).

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 agm073027872
data_agm073027872
_cell_length_a     7.89197
_cell_length_b     7.89197
_cell_length_c     5.63058
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.05654
_cell_volume       303.53359
_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 0.33672 0.66945 0.24966 1.00000
  Hf2 Hf 0.66945 0.33672 0.75034 1.00000
  Hf3 Hf 0.33672 0.66945 0.75034 1.00000
  Hf4 Hf 0.66945 0.33672 0.24966 1.00000
  Hf5 Hf 0.74886 0.74886 0.00000 1.00000
  Sc1 Sc 0.00042 0.25240 0.00000 1.00000
  Sc2 Sc 0.25240 0.00042 0.00000 1.00000
  Sc3 Sc 0.74849 0.00092 0.50000 1.00000
  Sc4 Sc 0.00092 0.74849 0.50000 1.00000
  Sc5 Sc 0.25763 0.25763 0.50000 1.00000
  Si1 Si 0.61083 0.00194 0.00000 1.00000
  Si2 Si 0.00194 0.61083 0.00000 1.00000
  Si3 Si 0.00172 0.39185 0.50000 1.00000
  Si4 Si 0.39185 0.00172 0.50000 1.00000
  Si5 Si 0.39240 0.39240 0.00000 1.00000
  Si6 Si 0.61152 0.61152 0.50000 1.00000
  H1 H 0.98433 0.98433 0.23559 1.00000
  H2 H 0.98433 0.98433 0.76441 1.00000

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