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Hf2ThMgIr4

Alexandria ALEX

Alex-ID: agm004806044 · 空间群: R-3m (#166)

基础信息

化学式
Hf2ThMgIr4
Alex-ID
agm004806044
元素数
4
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
151.36
ų
晶胞参数 a
4.4919
Å
晶胞参数 b
4.4919
Å
晶胞参数 c
9.0416
Å
α 角
75.62
°
β 角
75.62
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2ThMgIr4
Hf
2.00 · 25.0%
Th
1.00 · 12.5%
Mg
1.00 · 12.5%
Ir
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1144
eV/atom
形成能
-0.8028
eV/atom
校正后总能量
-70.7905
eV
原始总能量
-70.7905
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.1435
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_78_spg166

分解产物

HfIr HfMgIr2 ThIr

计算时间

2022-07-17 03:09:49.838795

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: agm004806044).

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 agm004806044
data_agm004806044
_cell_length_a     4.49192
_cell_length_b     4.49192
_cell_length_c     9.04160
_cell_angle_alpha  75.61697
_cell_angle_beta   75.61697
_cell_angle_gamma  60.00000
_cell_volume       151.35508
_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 0.76229 0.76229 0.71314 1.00000
  Hf2 Hf 0.23771 0.23771 0.28686 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.39632 0.39632 0.81104 1.00000
  Ir2 Ir 0.86940 0.86940 0.39181 1.00000
  Ir3 Ir 0.13060 0.13060 0.60819 1.00000
  Ir4 Ir 0.60368 0.60368 0.18896 1.00000
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