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Y3Hf7Ir4

Alexandria ALEX

Alex-ID: agm005697397 · 空间群: C2/m (#12)

基础信息

化学式
Y3Hf7Ir4
Alex-ID
agm005697397
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
309.41
ų
晶胞参数 a
4.4824
Å
晶胞参数 b
8.6657
Å
晶胞参数 c
8.9121
Å
α 角
70.17
°
β 角
75.43
°
γ 角
75.01
°

组成

元素组成(原子分数)
组成信息
化学式
Y3Hf7Ir4
Y
3.00 · 21.4%
Hf
7.00 · 50.0%
Ir
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0569
eV/atom
形成能
-0.6155
eV/atom
校正后总能量
-133.1243
eV
原始总能量
-133.1243
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
12.5783
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C7_8_spg12

分解产物

Hf2Ir YHfIr Hf

计算时间

2023-06-29 17:42:47.618620

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: agm005697397).

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 agm005697397
data_agm005697397
_cell_length_a     4.48240
_cell_length_b     8.66572
_cell_length_c     8.91209
_cell_angle_alpha  70.16669
_cell_angle_beta   75.43498
_cell_angle_gamma  75.01133
_cell_volume       309.41253
_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 0.31217 0.18718 0.18848 1.00000
  Y2 Y 0.68783 0.81282 0.81152 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.30887 0.84848 0.53378 1.00000
  Hf2 Hf 0.49343 0.22046 0.79268 1.00000
  Hf3 Hf 0.83736 0.40161 0.92367 1.00000
  Hf4 Hf 0.69113 0.15152 0.46622 1.00000
  Hf5 Hf 0.16264 0.59839 0.07633 1.00000
  Hf6 Hf 0.00000 0.00000 0.00000 1.00000
  Hf7 Hf 0.50657 0.77954 0.20732 1.00000
  Ir1 Ir 0.66582 0.45145 0.21692 1.00000
  Ir2 Ir 0.33418 0.54855 0.78308 1.00000
  Ir3 Ir 0.88836 0.87963 0.34365 1.00000
  Ir4 Ir 0.11164 0.12037 0.65635 1.00000
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