导航

HEAS Data Platform · 材料科学计算数据库

HfPaGe2Ir5

Alexandria ALEX

Alex-ID: agm005168501 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
HfPaGe2Ir5
Alex-ID
agm005168501
元素数
4
位点数
9
空间群
P4/mmm (#123)
晶系
tetragonal
体积
180.76
ų
晶胞参数 a
3.9395
Å
晶胞参数 b
3.9395
Å
晶胞参数 c
11.6467
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
HfPaGe2Ir5
Hf
1.00 · 11.1%
Pa
1.00 · 11.1%
Ge
2.00 · 22.2%
Ir
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.4374
eV/atom
形成能
-0.3128
eV/atom
校正后总能量
-75.8074
eV
原始总能量
-75.8073
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0031
eV
费米能级态密度
9.0267
总磁矩
0.4344
μB

其他信息

原型 ID

ABC2D5_209_spg123

分解产物

Pa(GeIr)2 Ge5Ir4 PaIr3 Hf4Ge6Ir7

计算时间

2023-01-07 20:23:18.882960

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: agm005168501).

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 agm005168501
data_agm005168501
_cell_length_a     3.93955
_cell_length_b     3.93955
_cell_length_c     11.64670
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.75728
_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 0.00000 0.00000 0.00000 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.28941 1.00000
  Ge2 Ge 0.50000 0.50000 0.71059 1.00000
  Ir1 Ir 0.00000 0.50000 0.16471 1.00000
  Ir2 Ir 0.50000 0.00000 0.16471 1.00000
  Ir3 Ir 0.00000 0.50000 0.83529 1.00000
  Ir4 Ir 0.50000 0.00000 0.83529 1.00000
  Ir5 Ir 0.50000 0.50000 0.50000 1.00000
获取直接链接