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Hf2Zr6ScNb3

Alexandria ALEX

Alex-ID: agm029901481 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Hf2Zr6ScNb3
Alex-ID
agm029901481
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
260.63
ų
晶胞参数 a
5.7883
Å
晶胞参数 b
5.7883
Å
晶胞参数 c
10.7050
Å
α 角
72.01
°
β 角
72.01
°
γ 角
50.64
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2Zr6ScNb3
Hf
2.00 · 16.7%
Zr
6.00 · 50.0%
Sc
1.00 · 8.3%
Nb
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1299
eV/atom
形成能
0.1044
eV/atom
校正后总能量
-106.4835
eV
原始总能量
-106.4835
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0100
eV
费米能级态密度
17.2819
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_48_spg12

分解产物

Zr5Sc HfZr2 HfZr4Sc HfNb17

计算时间

2024-10-22 19:23:27.782465

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: agm029901481).

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 agm029901481
data_agm029901481
_cell_length_a     5.78830
_cell_length_b     5.78830
_cell_length_c     10.70498
_cell_angle_alpha  72.00785
_cell_angle_beta   72.00785
_cell_angle_gamma  50.64222
_cell_volume       260.62536
_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 0.67125 0.67125 0.02837 1.00000
  Hf2 Hf 0.32875 0.32875 0.97163 1.00000
  Zr1 Zr 0.59580 0.59580 0.74464 1.00000
  Zr2 Zr 0.74163 0.74163 0.28672 1.00000
  Zr3 Zr 0.40420 0.40420 0.25536 1.00000
  Zr4 Zr 0.91211 0.91211 0.75206 1.00000
  Zr5 Zr 0.25837 0.25837 0.71328 1.00000
  Zr6 Zr 0.08789 0.08789 0.24794 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.83820 0.83820 0.50362 1.00000
  Nb2 Nb 0.16180 0.16180 0.49638 1.00000
  Nb3 Nb 0.50000 0.50000 0.50000 1.00000
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