HoHf(H3Os)2

Alexandria ALEX

Alex-ID: agm007687660 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HoHf(H3Os)2

Alex-ID

agm007687660

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

100.47

Å³

晶胞参数 a

4.3509

晶胞参数 b

4.5880

晶胞参数 c

6.2399

α 角

90.88

β 角

111.14

γ 角

117.55

组成

元素组成（原子分数）

组成信息

化学式

HoHf(H3Os)2

1.00 · 10.0%

6.00 · 60.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.2149

eV/atom

形成能

-0.3057

eV/atom

校正后总能量

-59.4868

原始总能量

-59.4868

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.9704

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_391_spg1

分解产物

Hf2H2Os HoH5Os Os

计算时间

2024-03-15 21:27:54.172342

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: agm007687660).

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 agm007687660
data_agm007687660
_cell_length_a     4.35086
_cell_length_b     4.58802
_cell_length_c     6.23986
_cell_angle_alpha  90.87676
_cell_angle_beta   111.14378
_cell_angle_gamma  117.55318
_cell_volume       100.46737
_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 0.00000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  H1 H 0.78834 0.60833 0.14972 1.00000
  H2 H 0.65933 0.60581 0.69185 1.00000
  H3 H 0.63514 0.92041 0.42472 1.00000
  H4 H 0.21166 0.39167 0.85028 1.00000
  H5 H 0.34067 0.39419 0.30815 1.00000
  H6 H 0.36486 0.07959 0.57528 1.00000
  Os1 Os 0.57179 0.29561 0.84853 1.00000
  Os2 Os 0.42821 0.70439 0.15147 1.00000

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