HfH4Os

Alexandria ALEX

Alex-ID: agm007359746 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HfH4Os

Alex-ID

agm007359746

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

107.09

Å³

晶胞参数 a

4.4654

晶胞参数 b

4.7313

晶胞参数 c

5.5811

α 角

100.20

β 角

91.06

γ 角

112.05

组成

元素组成（原子分数）

组成信息

化学式

HfH4Os

2.00 · 16.7%

8.00 · 66.7%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.3433

eV/atom

校正后总能量

-72.4036

原始总能量

-72.4036

电子结构

间接带隙

1.1528

直接带隙

1.5458

费米能级态密度

-0.0011

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_115_spg15

分解产物

HfH4Os

计算时间

2024-03-05 10:54:53.581611

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: agm007359746).

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 agm007359746
data_agm007359746
_cell_length_a     4.46535
_cell_length_b     4.73134
_cell_length_c     5.58112
_cell_angle_alpha  100.20061
_cell_angle_beta   91.06073
_cell_angle_gamma  112.04920
_cell_volume       107.09358
_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 0.85425 0.22715 0.71193 1.00000
  Hf2 Hf 0.14575 0.77285 0.28807 1.00000
  H1 H 0.35075 0.26537 0.74818 1.00000
  H2 H 0.64925 0.73463 0.25182 1.00000
  H3 H 0.85969 0.72320 0.63553 1.00000
  H4 H 0.14031 0.27680 0.36447 1.00000
  H5 H 0.77248 0.40273 0.07062 1.00000
  H6 H 0.43957 0.77123 0.61614 1.00000
  H7 H 0.56043 0.22877 0.38386 1.00000
  H8 H 0.22752 0.59727 0.92938 1.00000
  Os1 Os 0.21646 0.90069 0.81574 1.00000
  Os2 Os 0.78354 0.09931 0.18426 1.00000

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