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Ho2(H3W)3

Alexandria ALEX

Alex-ID: agm006197861 · 空间群: P1 (#1)

基础信息

化学式
Ho2(H3W)3
Alex-ID
agm006197861
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
132.09
ų
晶胞参数 a
4.9023
Å
晶胞参数 b
4.9531
Å
晶胞参数 c
6.4265
Å
α 角
90.68
°
β 角
90.36
°
γ 角
122.15
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2(H3W)3
Ho
2.00 · 14.3%
W
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.2475
eV/atom
形成能
-0.1700
eV/atom
校正后总能量
-79.5535
eV
原始总能量
-79.5535
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
1.5196
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1339_spg1

分解产物

HoH11 HoH3 W

计算时间

2024-02-02 01:02:22

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: agm006197861).

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 agm006197861
data_agm006197861
_cell_length_a     4.90227
_cell_length_b     4.95307
_cell_length_c     6.42646
_cell_angle_alpha  90.68494
_cell_angle_beta   90.35625
_cell_angle_gamma  122.15237
_cell_volume       132.08717
_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
  Ho1 Ho 0.37345 0.66468 0.66440 1.00000
  Ho2 Ho 0.67888 0.33819 0.34332 1.00000
  W1 W 0.34465 0.66773 0.14138 1.00000
  W2 W 0.97874 0.02536 0.05469 1.00000
  W3 W 0.68811 0.32515 0.84401 1.00000
  H1 H 0.72397 0.82917 0.29695 1.00000
  H2 H 0.23893 0.80675 0.36826 1.00000
  H3 H 0.39565 0.05736 0.05958 1.00000
  H4 H 0.85474 0.19115 0.64528 1.00000
  H5 H 0.86361 0.64993 0.65890 1.00000
  H6 H 0.17937 0.29786 0.29799 1.00000
  H7 H 0.37834 0.13785 0.64281 1.00000
  H8 H 0.94471 0.62028 0.06708 1.00000
  H9 H 0.35685 0.38854 0.91535 1.00000
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