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Hf3Be3Si2

Alexandria ALEX

Alex-ID: agm005579983 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Hf3Be3Si2
Alex-ID
agm005579983
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
235.61
ų
晶胞参数 a
3.6518
Å
晶胞参数 b
5.1480
Å
晶胞参数 c
13.4042
Å
α 角
90.00
°
β 角
90.00
°
γ 角
110.77
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3Be3Si2
Hf
6.00 · 37.5%
Be
6.00 · 37.5%
Si
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.1043
eV/atom
形成能
-0.5136
eV/atom
校正后总能量
-111.9875
eV
原始总能量
-111.9875
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0603
eV
费米能级态密度
6.0519
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_10_spg63

分解产物

Hf2Be17 Hf3(BeSi)2 HfBeSi

计算时间

2023-06-05 12:10:13.536046

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: agm005579983).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005579983
data_agm005579983
_cell_length_a     3.65185
_cell_length_b     5.14802
_cell_length_c     13.40419
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.77412
_cell_volume       235.61274
_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 0.86682 0.73365 0.40487 1.00000
  Hf2 Hf 0.13318 0.26635 0.90487 1.00000
  Hf3 Hf 0.86682 0.73365 0.09513 1.00000
  Hf4 Hf 0.13318 0.26635 0.59513 1.00000
  Hf5 Hf 0.57029 0.14058 0.25000 1.00000
  Hf6 Hf 0.42971 0.85942 0.75000 1.00000
  Be1 Be 0.57333 0.14667 0.44734 1.00000
  Be2 Be 0.42667 0.85333 0.94734 1.00000
  Be3 Be 0.57333 0.14667 0.05266 1.00000
  Be4 Be 0.42667 0.85333 0.55266 1.00000
  Be5 Be 0.29632 0.59263 0.25000 1.00000
  Be6 Be 0.70368 0.40737 0.75000 1.00000
  Si1 Si 0.84377 0.68754 0.88464 1.00000
  Si2 Si 0.15623 0.31246 0.38464 1.00000
  Si3 Si 0.84377 0.68754 0.61536 1.00000
  Si4 Si 0.15623 0.31246 0.11536 1.00000
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