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Hf3ZrNb12

Alexandria ALEX

Alex-ID: agm044653933 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Hf3ZrNb12
Alex-ID
agm044653933
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
305.94
ų
晶胞参数 a
4.7659
Å
晶胞参数 b
4.7659
Å
晶胞参数 c
13.4693
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3ZrNb12
Hf
3.00 · 18.8%
Zr
1.00 · 6.3%
Nb
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0710
eV/atom
形成能
0.0583
eV/atom
校正后总能量
-158.3120
eV
原始总能量
-158.3120
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
32.8491
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_5_spg123

分解产物

Hf HfZr2 HfNb17

计算时间

2024-10-23 01:26:09.587828

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: agm044653933).

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 agm044653933
data_agm044653933
_cell_length_a     4.76589
_cell_length_b     4.76589
_cell_length_c     13.46928
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.93730
_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 0.50000 0.50000 0.25099 1.00000
  Hf2 Hf 0.50000 0.50000 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.74901 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.24955 1.00000
  Nb3 Nb 0.00000 0.00000 0.50000 1.00000
  Nb4 Nb 0.00000 0.00000 0.75045 1.00000
  Nb5 Nb 0.00000 0.50000 0.12516 1.00000
  Nb6 Nb 0.00000 0.50000 0.37542 1.00000
  Nb7 Nb 0.00000 0.50000 0.62458 1.00000
  Nb8 Nb 0.00000 0.50000 0.87484 1.00000
  Nb9 Nb 0.50000 0.00000 0.12516 1.00000
  Nb10 Nb 0.50000 0.00000 0.37542 1.00000
  Nb11 Nb 0.50000 0.00000 0.62458 1.00000
  Nb12 Nb 0.50000 0.00000 0.87484 1.00000
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