导航

HEAS Data Platform · 材料科学计算数据库

Hf2TiAg

Alexandria ALEX

Alex-ID: agm005709364 · 空间群: P4/nmm (#129)

基础信息

化学式
Hf2TiAg
Alex-ID
agm005709364
元素数
3
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
159.45
ų
晶胞参数 a
3.0848
Å
晶胞参数 b
3.0848
Å
晶胞参数 c
16.7553
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
Hf2TiAg
Hf
4.00 · 50.0%
Ti
2.00 · 25.0%
Ag
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1006
eV/atom
形成能
0.0156
eV/atom
校正后总能量
-61.1809
eV
原始总能量
-61.1809
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
8.8195
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_5722_spg129

分解产物

Hf2Ag Ti

计算时间

2023-07-13 17:36:43.209622

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: agm005709364).

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 agm005709364
data_agm005709364
_cell_length_a     3.08485
_cell_length_b     3.08485
_cell_length_c     16.75530
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99576
_cell_angle_gamma  90.00000
_cell_volume       159.44807
_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 0.24963 0.25000 0.68581 1.00000
  Hf2 Hf 0.75037 0.75000 0.31419 1.00000
  Hf3 Hf 0.24965 0.25000 0.93129 1.00000
  Hf4 Hf 0.75035 0.75000 0.06871 1.00000
  Ti1 Ti 0.25054 0.25000 0.19442 1.00000
  Ti2 Ti 0.74946 0.75000 0.80558 1.00000
  Ag1 Ag 0.25001 0.25000 0.44107 1.00000
  Ag2 Ag 0.74999 0.75000 0.55893 1.00000
获取直接链接