HfH7Ir2

Alexandria ALEX

Alex-ID: agm006201630 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HfH7Ir2

Alex-ID

agm006201630

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

80.43

Å³

晶胞参数 a

4.7080

晶胞参数 b

3.5822

晶胞参数 c

7.0062

α 角

57.34

β 角

56.42

γ 角

62.13

组成

元素组成（原子分数）

组成信息

化学式

HfH7Ir2

7.00 · 70.0%

2.00 · 20.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.1916

eV/atom

形成能

-0.0903

eV/atom

校正后总能量

-51.2565

原始总能量

-51.2565

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.8173

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C7_531_spg2

分解产物

HfH3Ir Hf2HIr6 H2

计算时间

2023-11-19 19:54:37

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: agm006201630).

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 agm006201630
data_agm006201630
_cell_length_a     4.70800
_cell_length_b     3.58217
_cell_length_c     7.00623
_cell_angle_alpha  57.33791
_cell_angle_beta   56.42021
_cell_angle_gamma  62.12865
_cell_volume       80.43205
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.19130 0.55081 0.30488 1.00000
  H3 H 0.88123 0.32581 0.21763 1.00000
  H4 H 0.11877 0.67419 0.78237 1.00000
  H5 H 0.56593 0.84102 0.36956 1.00000
  H6 H 0.43407 0.15898 0.63044 1.00000
  H7 H 0.80870 0.44919 0.69512 1.00000
  Ir1 Ir 0.74566 0.93332 0.74317 1.00000
  Ir2 Ir 0.25434 0.06668 0.25683 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000

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