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YHf2Nb5

Alexandria ALEX

Alex-ID: agm017186762 · 空间群: P2/m (#10)

基础信息

化学式
YHf2Nb5
Alex-ID
agm017186762
元素数
3
位点数
16
空间群
P2/m (#10)
晶系
monoclinic
体积
327.63
ų
晶胞参数 a
4.8478
Å
晶胞参数 b
6.1247
Å
晶胞参数 c
11.2452
Å
α 角
78.89
°
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
YHf2Nb5
Y
2.00 · 12.5%
Hf
4.00 · 25.0%
Nb
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.1703
eV/atom
形成能
0.1613
eV/atom
校正后总能量
-150.8570
eV
原始总能量
-150.8570
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0098
eV
费米能级态密度
21.8569
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5_2232_spg2

分解产物

Y HfNb17 Hf

计算时间

2024-10-23 01:00:19.232738

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: agm017186762).

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 agm017186762
data_agm017186762
_cell_length_a     4.84782
_cell_length_b     6.12470
_cell_length_c     11.24520
_cell_angle_alpha  78.89110
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.63046
_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
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.00000 0.86565 0.37551 1.00000
  Hf2 Hf 0.00000 0.13435 0.62449 1.00000
  Hf3 Hf 0.00000 0.35015 0.86107 1.00000
  Hf4 Hf 0.00000 0.64985 0.13893 1.00000
  Nb1 Nb 0.50000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.00000 0.50000 1.00000
  Nb3 Nb 0.50000 0.23431 0.25808 1.00000
  Nb4 Nb 0.50000 0.76569 0.74192 1.00000
  Nb5 Nb 0.50000 0.22696 0.76293 1.00000
  Nb6 Nb 0.50000 0.77304 0.23707 1.00000
  Nb7 Nb 0.00000 0.13086 0.12763 1.00000
  Nb8 Nb 0.00000 0.86914 0.87237 1.00000
  Nb9 Nb 0.00000 0.65724 0.64372 1.00000
  Nb10 Nb 0.00000 0.34276 0.35628 1.00000
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