HRu3W

Alexandria ALEX

Alex-ID: agm003078043 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

HRu3W

Alex-ID

agm003078043

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

238.33

Å³

晶胞参数 a

17.4013

晶胞参数 b

4.4144

晶胞参数 c

7.3824

α 角

90.00

β 角

155.15

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

HRu3W

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.0269

eV/atom

形成能

-0.0861

eV/atom

校正后总能量

-177.8047

原始总能量

-177.8047

电子结构

间接带隙

0.0000

直接带隙

0.0062

费米能级态密度

14.2908

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1265_spg14

分解产物

HRu3W

计算时间

2016-01-30 10:19:23

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: agm003078043).

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 agm003078043
data_agm003078043
_cell_length_a     17.40133
_cell_length_b     4.41437
_cell_length_c     7.38236
_cell_angle_alpha  90.00000
_cell_angle_beta   155.14843
_cell_angle_gamma  90.00000
_cell_volume       238.32739
_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
  Ru1 Ru 0.33681 0.24705 0.01049 1.00000
  Ru2 Ru 0.66319 0.75295 0.98951 1.00000
  Ru3 Ru 0.16319 0.74705 0.48951 1.00000
  Ru4 Ru 0.83681 0.25295 0.51049 1.00000
  Ru5 Ru 0.45638 0.25372 0.61912 1.00000
  Ru6 Ru 0.54362 0.74628 0.38088 1.00000
  Ru7 Ru 0.04362 0.75372 0.88088 1.00000
  Ru8 Ru 0.95638 0.24628 0.11912 1.00000
  Ru9 Ru 0.41305 0.74501 0.73967 1.00000
  Ru10 Ru 0.58695 0.25499 0.26033 1.00000
  Ru11 Ru 0.08695 0.24501 0.76033 1.00000
  Ru12 Ru 0.91305 0.75499 0.23967 1.00000
  W1 W 0.29683 0.75874 0.14026 1.00000
  W2 W 0.70317 0.24126 0.85974 1.00000
  W3 W 0.20317 0.25874 0.35974 1.00000
  W4 W 0.79683 0.74126 0.64026 1.00000
  H1 H 0.12584 0.49456 0.62635 1.00000
  H2 H 0.87416 0.50544 0.37365 1.00000
  H3 H 0.37416 0.99456 0.87365 1.00000
  H4 H 0.62584 0.00544 0.12635 1.00000

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