Hf3Tl2I9

Alexandria ALEX

Alex-ID: agm005608367 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Hf3Tl2I9

Alex-ID

agm005608367

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

1,123.24

Å³

晶胞参数 a

11.0300

晶胞参数 b

11.2495

晶胞参数 c

11.2495

α 角

117.79

β 角

102.40

γ 角

102.40

组成

元素组成（原子分数）

组成信息

化学式

Hf3Tl2I9

6.00 · 21.4%

4.00 · 14.3%

18.00 · 64.3%

能量与稳定性

凸包上方能量

0.0671

eV/atom

形成能

-0.7029

eV/atom

校正后总能量

-116.7693

原始总能量

-116.7693

电子结构

间接带隙

0.0407

直接带隙

0.0743

费米能级态密度

7.5002

总磁矩

4.0350

μB

其他信息

原型 ID

A2B3C9_29_spg12

分解产物

Hf(TlI3)2 Hf HfI3

计算时间

2023-06-14 04:21:54.574792

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: agm005608367).

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 agm005608367
data_agm005608367
_cell_length_a     11.03004
_cell_length_b     11.24953
_cell_length_c     11.24953
_cell_angle_alpha  117.78707
_cell_angle_beta   102.39700
_cell_angle_gamma  102.39701
_cell_volume       1123.23810
_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 0.36602 0.13125 0.13125 1.00000
  Hf2 Hf 0.63398 0.86875 0.86875 1.00000
  Hf3 Hf 0.63407 0.04328 0.21251 1.00000
  Hf4 Hf 0.36593 0.78749 0.95672 1.00000
  Hf5 Hf 0.36593 0.95672 0.78749 1.00000
  Hf6 Hf 0.63407 0.21251 0.04328 1.00000
  Tl1 Tl 0.16001 0.55494 0.22588 1.00000
  Tl2 Tl 0.83999 0.77412 0.44506 1.00000
  Tl3 Tl 0.83999 0.44506 0.77412 1.00000
  Tl4 Tl 0.16001 0.22588 0.55494 1.00000
  I1 I 0.50000 0.20937 0.79063 1.00000
  I2 I 0.17223 0.49233 0.89398 1.00000
  I3 I 0.17223 0.89398 0.49233 1.00000
  I4 I 0.82777 0.50767 0.10602 1.00000
  I5 I 0.79673 0.71438 0.71438 1.00000
  I6 I 0.20327 0.28562 0.28562 1.00000
  I7 I 0.51616 0.41328 0.20125 1.00000
  I8 I 0.48384 0.79875 0.58672 1.00000
  I9 I 0.48384 0.58672 0.79875 1.00000
  I10 I 0.51616 0.20125 0.41328 1.00000
  I11 I 0.16798 0.68099 0.68099 1.00000
  I12 I 0.82025 0.90986 0.11813 1.00000
  I13 I 0.82025 0.11813 0.90986 1.00000
  I14 I 0.17975 0.09014 0.88187 1.00000
  I15 I 0.17975 0.88187 0.09014 1.00000
  I16 I 0.50000 0.79063 0.20937 1.00000
  I17 I 0.83202 0.31901 0.31901 1.00000
  I18 I 0.82777 0.10602 0.50767 1.00000

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