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HfI5

Alexandria ALEX

Alex-ID: agm002154679 · 空间群: P-1 (#2)

基础信息

化学式
HfI5
Alex-ID
agm002154679
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
600.74
ų
晶胞参数 a
9.9354
Å
晶胞参数 b
8.5647
Å
晶胞参数 c
9.6624
Å
α 角
115.87
°
β 角
79.06
°
γ 角
125.41
°

组成

元素组成(原子分数)
组成信息
化学式
HfI5
I
10.00 · 83.3%
Hf
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0508
eV/atom
形成能
-0.6927
eV/atom
校正后总能量
-43.7199
eV
原始总能量
-43.7199
eV

电子结构

间接带隙
0.8982
eV
直接带隙
1.0467
eV
费米能级态密度
-0.0967
总磁矩
0.0000
μB

其他信息

原型 ID

AB5_106_spg2

分解产物

HfI4 I

计算时间

2023-03-26 00:18:03.506300

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: agm002154679).

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 agm002154679
data_agm002154679
_cell_length_a     9.93545
_cell_length_b     8.56470
_cell_length_c     9.66238
_cell_angle_alpha  115.87402
_cell_angle_beta   79.06097
_cell_angle_gamma  125.40708
_cell_volume       600.73544
_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
  I1 I 0.88163 0.31710 0.26192 1.00000
  I2 I 0.83242 0.79319 0.08455 1.00000
  I3 I 0.31623 0.08541 0.20559 1.00000
  I4 I 0.68377 0.91459 0.79441 1.00000
  I5 I 0.16758 0.20681 0.91545 1.00000
  I6 I 0.11837 0.68290 0.73808 1.00000
  I7 I 0.38043 0.65354 0.34705 1.00000
  I8 I 0.03361 0.20857 0.53808 1.00000
  I9 I 0.61957 0.34646 0.65295 1.00000
  I10 I 0.96639 0.79143 0.46192 1.00000
  Hf1 Hf 0.13604 0.24174 0.22717 1.00000
  Hf2 Hf 0.86396 0.75826 0.77283 1.00000
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