HoZn2H8Pt

Alexandria ALEX

Alex-ID: agm007274075 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HoZn2H8Pt

Alex-ID

agm007274075

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

149.52

Å³

晶胞参数 a

3.9013

晶胞参数 b

6.0191

晶胞参数 c

7.5017

α 角

119.29

β 角

89.87

γ 角

101.63

组成

元素组成（原子分数）

组成信息

化学式

HoZn2H8Pt

1.00 · 8.3%

2.00 · 16.7%

8.00 · 66.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.2175

eV/atom

形成能

-0.1507

eV/atom

校正后总能量

-40.9488

原始总能量

-40.9488

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.3142

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_1494_spg2

分解产物

HoH11 Zn2Pt HoH3

计算时间

2024-03-26 10:51:15.194909

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: agm007274075).

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 agm007274075
data_agm007274075
_cell_length_a     3.90129
_cell_length_b     6.01912
_cell_length_c     7.50169
_cell_angle_alpha  119.29077
_cell_angle_beta   89.86711
_cell_angle_gamma  101.62633
_cell_volume       149.52427
_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 0.00000 1.00000
  Zn1 Zn 0.49504 0.57529 0.67788 1.00000
  Zn2 Zn 0.50496 0.42471 0.32212 1.00000
  H1 H 0.88234 0.28835 0.18285 1.00000
  H2 H 0.28655 0.17211 0.92254 1.00000
  H3 H 0.26362 0.04142 0.19469 1.00000
  H4 H 0.11766 0.71165 0.81715 1.00000
  H5 H 0.71345 0.82789 0.07746 1.00000
  H6 H 0.73638 0.95858 0.80531 1.00000
  H7 H 0.47814 0.40367 0.81263 1.00000
  H8 H 0.52186 0.59633 0.18737 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000

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