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HfThIr

Alexandria ALEX

Alex-ID: agm005686249 · 空间群: P4/nmm (#129)

基础信息

化学式
HfThIr
Alex-ID
agm005686249
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
144.52
ų
晶胞参数 a
4.5657
Å
晶胞参数 b
4.5658
Å
晶胞参数 c
6.9327
Å
α 角
89.99
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HfThIr
Hf
2.00 · 33.3%
Th
2.00 · 33.3%
Ir
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0567
eV/atom
形成能
-0.6743
eV/atom
校正后总能量
-56.5195
eV
原始总能量
-56.5195
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
6.6185
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_9432_spg129

分解产物

Th7Ir3 Hf2Ir ThIr

计算时间

2023-06-19 09:19:38.955927

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: agm005686249).

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 agm005686249
data_agm005686249
_cell_length_a     4.56573
_cell_length_b     4.56578
_cell_length_c     6.93268
_cell_angle_alpha  89.98592
_cell_angle_beta   89.98656
_cell_angle_gamma  89.99983
_cell_volume       144.51941
_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 0.48053 0.99289 0.87881 1.00000
  Hf2 Hf 0.98057 0.49284 0.87881 1.00000
  Th1 Th 0.98050 0.99292 0.50660 1.00000
  Th2 Th 0.48048 0.49290 0.25104 1.00000
  Ir1 Ir 0.98044 0.99272 0.09292 1.00000
  Ir2 Ir 0.48068 0.49297 0.66472 1.00000
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