Hf2ZrSc(Al8Ru3)2

Alexandria ALEX

Alex-ID: agm010780063 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Hf2ZrSc(Al8Ru3)2

Alex-ID

agm010780063

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

416.26

Å³

晶胞参数 a

6.9100

晶胞参数 b

6.9100

晶胞参数 c

12.8813

α 角

89.00

β 角

89.00

γ 角

42.60

组成

元素组成（原子分数）

组成信息

化学式

Hf2ZrSc(Al8Ru3)2

2.00 · 7.7%

1.00 · 3.8%

16.00 · 61.5%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.2682

eV/atom

形成能

-0.3865

eV/atom

校正后总能量

-160.4186

原始总能量

-160.4186

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.7493

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6E16_14_spg1

分解产物

Hf2Al3Ru HfAl2 Sc2Al3Ru Al2Ru ZrAl2

计算时间

2024-06-28 14:12:44.892580

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: agm010780063).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010780063
data_agm010780063
_cell_length_a     6.91002
_cell_length_b     6.91002
_cell_length_c     12.88129
_cell_angle_alpha  89.00117
_cell_angle_beta   89.00117
_cell_angle_gamma  42.60146
_cell_volume       416.25839
_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 0.68987 0.68987 0.30925 1.00000
  Hf2 Hf 0.19143 0.19143 0.81009 1.00000
  Zr1 Zr 0.00965 0.00965 0.99038 1.00000
  Sc1 Sc 0.49984 0.49984 0.50022 1.00000
  Al1 Al 0.60281 0.60281 0.10451 1.00000
  Al2 Al 0.10508 0.10508 0.60527 1.00000
  Al3 Al 0.89537 0.89537 0.39614 1.00000
  Al4 Al 0.39588 0.39588 0.89724 1.00000
  Al5 Al 0.11409 0.11409 0.38571 1.00000
  Al6 Al 0.61578 0.61578 0.88417 1.00000
  Al7 Al 0.36988 0.36988 0.12866 1.00000
  Al8 Al 0.87123 0.87123 0.63002 1.00000
  Al9 Al 0.24241 0.74719 0.24569 1.00000
  Al10 Al 0.74497 0.24858 0.74636 1.00000
  Al11 Al 0.74719 0.24241 0.24569 1.00000
  Al12 Al 0.24858 0.74497 0.74636 1.00000
  Al13 Al 0.00734 0.50230 0.50442 1.00000
  Al14 Al 0.50442 0.00137 0.00383 1.00000
  Al15 Al 0.50230 0.00734 0.50442 1.00000
  Al16 Al 0.00137 0.50442 0.00383 1.00000
  Ru1 Ru 0.32392 0.32392 0.33373 1.00000
  Ru2 Ru 0.82434 0.82434 0.83511 1.00000
  Ru3 Ru 0.16468 0.16468 0.17662 1.00000
  Ru4 Ru 0.66672 0.66672 0.67489 1.00000
  Ru5 Ru 0.82939 0.82939 0.16830 1.00000
  Ru6 Ru 0.33263 0.33263 0.66904 1.00000

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