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Hf2Be16Cr

Alexandria ALEX

Alex-ID: agm005820008 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Hf2Be16Cr
Alex-ID
agm005820008
元素数
3
位点数
19
空间群
R3m (#160)
晶系
trigonal
体积
183.00
ų
晶胞参数 a
5.7105
Å
晶胞参数 b
5.7105
Å
晶胞参数 c
5.7105
Å
α 角
83.61
°
β 角
83.61
°
γ 角
83.61
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2Be16Cr
Hf
2.00 · 10.5%
Be
16.00 · 84.2%
Cr
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.0800
eV/atom
形成能
-0.1595
eV/atom
校正后总能量
-92.1793
eV
原始总能量
-92.1793
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0288
eV
费米能级态密度
5.6157
总磁矩
1.8492
μB

其他信息

原型 ID

AB2C16_7_spg160

分解产物

Hf2Be17 Be2Cr HfBe5

计算时间

2023-07-19 07:21:40.231565

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: agm005820008).

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 agm005820008
data_agm005820008
_cell_length_a     5.71054
_cell_length_b     5.71054
_cell_length_c     5.71054
_cell_angle_alpha  83.61471
_cell_angle_beta   83.61471
_cell_angle_gamma  83.61470
_cell_volume       182.99557
_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 0.66140 0.66140 0.66140 1.00000
  Hf2 Hf 0.34508 0.34508 0.34508 1.00000
  Be1 Be 0.70975 0.99898 0.28587 1.00000
  Be2 Be 0.99898 0.28587 0.70975 1.00000
  Be3 Be 0.28587 0.70975 0.99898 1.00000
  Be4 Be 0.99898 0.70975 0.28587 1.00000
  Be5 Be 0.70975 0.28587 0.99898 1.00000
  Be6 Be 0.28587 0.99898 0.70975 1.00000
  Be7 Be 0.34349 0.84016 0.34349 1.00000
  Be8 Be 0.84016 0.34349 0.34349 1.00000
  Be9 Be 0.34349 0.34349 0.84016 1.00000
  Be10 Be 0.65465 0.15523 0.65465 1.00000
  Be11 Be 0.15523 0.65465 0.65465 1.00000
  Be12 Be 0.65465 0.65465 0.15523 1.00000
  Be13 Be 0.99951 0.49997 0.99951 1.00000
  Be14 Be 0.49997 0.99951 0.99951 1.00000
  Be15 Be 0.99951 0.99951 0.49997 1.00000
  Be16 Be 0.10850 0.10850 0.10850 1.00000
  Cr1 Cr 0.90514 0.90514 0.90514 1.00000
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