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Hf3ScRu4

Alexandria ALEX

Alex-ID: agm057986523 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Hf3ScRu4
Alex-ID
agm057986523
元素数
3
位点数
16
空间群
Pmmn (#59)
晶系
orthorhombic
体积
270.34
ų
晶胞参数 a
4.5700
Å
晶胞参数 b
6.4766
Å
晶胞参数 c
9.1337
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
Hf3ScRu4
Hf
6.00 · 37.5%
Sc
2.00 · 12.5%
Ru
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0038
eV/atom
形成能
-0.7972
eV/atom
校正后总能量
-159.3452
eV
原始总能量
-159.3452
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
4.9196
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_264_spg2

分解产物

Hf3ScRu4

计算时间

2024-11-29 13:09:45.346414

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: agm057986523).

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 agm057986523
data_agm057986523
_cell_length_a     4.57005
_cell_length_b     6.47663
_cell_length_c     9.13371
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.34413
_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 0.50000 0.37405 1.00000
  Hf2 Hf 0.50000 0.00000 0.62595 1.00000
  Hf3 Hf 0.50000 0.50000 0.62775 1.00000
  Hf4 Hf 0.50000 0.50000 0.12199 1.00000
  Hf5 Hf 0.00000 0.00000 0.37225 1.00000
  Hf6 Hf 0.00000 0.00000 0.87801 1.00000
  Sc1 Sc 0.00000 0.50000 0.87544 1.00000
  Sc2 Sc 0.50000 0.00000 0.12456 1.00000
  Ru1 Ru 0.00000 0.75158 0.62319 1.00000
  Ru2 Ru 0.50000 0.24845 0.87317 1.00000
  Ru3 Ru 0.50000 0.25158 0.37681 1.00000
  Ru4 Ru 0.00000 0.74845 0.12683 1.00000
  Ru5 Ru 0.50000 0.75155 0.87317 1.00000
  Ru6 Ru 0.00000 0.24842 0.62319 1.00000
  Ru7 Ru 0.00000 0.25155 0.12683 1.00000
  Ru8 Ru 0.50000 0.74842 0.37681 1.00000
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