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Hf2ZrRu3

Alexandria ALEX

Alex-ID: agm040897383 · 空间群: P-3m1 (#164)

Alexandria Database API

基础信息

化学式
Hf2ZrRu3
Alex-ID
agm040897383
元素数
3
位点数
12
空间群
P-3m1 (#164)
晶系
trigonal
体积
206.86
ų
晶胞参数 a
4.6073
Å
晶胞参数 b
4.6073
Å
晶胞参数 c
11.2522
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2ZrRu3
Hf
4.00 · 33.3%
Zr
2.00 · 16.7%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-0.7515
eV/atom
校正后总能量
-121.5836
eV
原始总能量
-121.5836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0473
eV
费米能级态密度
5.2097
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4886_spg2

分解产物

Hf2ZrRu3

计算时间

2024-12-09 22:27:46

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: agm040897383).

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 agm040897383
data_agm040897383
_cell_length_a     4.60733
_cell_length_b     4.60733
_cell_length_c     11.25219
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.85552
_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 0.50000 1.00000
  Hf2 Hf 0.33333 0.66667 0.16555 1.00000
  Hf3 Hf 0.66667 0.33333 0.83445 1.00000
  Hf4 Hf 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.33333 0.66667 0.66690 1.00000
  Zr2 Zr 0.66667 0.33333 0.33310 1.00000
  Ru1 Ru 0.33333 0.66667 0.41628 1.00000
  Ru2 Ru 0.66667 0.33333 0.08218 1.00000
  Ru3 Ru 0.00000 0.00000 0.75162 1.00000
  Ru4 Ru 0.00000 0.00000 0.24838 1.00000
  Ru5 Ru 0.33333 0.66667 0.91782 1.00000
  Ru6 Ru 0.66667 0.33333 0.58372 1.00000
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