Hf6Tl3N

Alexandria ALEX

Alex-ID: agm003580701 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Hf6Tl3N

Alex-ID

agm003580701

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

429.06

Å³

晶胞参数 a

5.8285

晶胞参数 b

7.8525

晶胞参数 c

9.3783

α 角

90.00

β 角

88.37

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf6Tl3N

12.00 · 60.0%

6.00 · 30.0%

2.00 · 10.0%

能量与稳定性

凸包上方能量

0.2326

eV/atom

形成能

-0.1991

eV/atom

校正后总能量

-153.5251

原始总能量

-153.5251

电子结构

间接带隙

0.0000

直接带隙

0.0405

费米能级态密度

11.3310

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_308_spg14

分解产物

Hf6N Tl

计算时间

2022-03-30 08:35:04.869847

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: agm003580701).

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 agm003580701
data_agm003580701
_cell_length_a     5.82854
_cell_length_b     7.85250
_cell_length_c     9.37830
_cell_angle_alpha  90.00000
_cell_angle_beta   88.36548
_cell_angle_gamma  90.00000
_cell_volume       429.05760
_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 0.65149 0.13823 0.95641 1.00000
  Hf2 Hf 0.61570 0.25075 0.56950 1.00000
  Hf3 Hf 0.65076 0.43351 0.28690 1.00000
  Hf4 Hf 0.34924 0.56649 0.71310 1.00000
  Hf5 Hf 0.38430 0.74925 0.43050 1.00000
  Hf6 Hf 0.34851 0.86177 0.04359 1.00000
  Hf7 Hf 0.15149 0.36177 0.45641 1.00000
  Hf8 Hf 0.11570 0.24925 0.06950 1.00000
  Hf9 Hf 0.15076 0.06649 0.78690 1.00000
  Hf10 Hf 0.84924 0.93351 0.21310 1.00000
  Hf11 Hf 0.88430 0.75075 0.93050 1.00000
  Hf12 Hf 0.84851 0.63823 0.54359 1.00000
  Tl1 Tl 0.58858 0.90390 0.71416 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.41142 0.09610 0.28584 1.00000
  Tl4 Tl 0.08858 0.59610 0.21416 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.91142 0.40390 0.78584 1.00000
  N1 N 0.50000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000

获取直接链接