Hf4Zr2Te9

Alexandria ALEX

Alex-ID: agm005643736 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Hf4Zr2Te9

Alex-ID

agm005643736

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

874.54

Å³

晶胞参数 a

7.1243

晶胞参数 b

7.1229

晶胞参数 c

19.9007

α 角

89.99

β 角

90.00

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Hf4Zr2Te9

8.00 · 26.7%

4.00 · 13.3%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.1000

eV/atom

形成能

-0.7446

eV/atom

校正后总能量

-192.7077

原始总能量

-192.7077

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

18.5881

总磁矩

0.0001

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

Zr3Te4 Hf5ZrTe8 HfTe2

计算时间

2023-06-17 00:50:27.407786

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: agm005643736).

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 agm005643736
data_agm005643736
_cell_length_a     7.12427
_cell_length_b     7.12290
_cell_length_c     19.90071
_cell_angle_alpha  89.98508
_cell_angle_beta   90.00191
_cell_angle_gamma  59.99599
_cell_volume       874.53871
_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 0.33354 0.33308 0.00489 1.00000
  Hf2 Hf 0.33336 0.33315 0.50489 1.00000
  Hf3 Hf 0.66646 0.66692 0.99511 1.00000
  Hf4 Hf 0.33316 0.33343 0.16253 1.00000
  Hf5 Hf 0.66664 0.66685 0.49511 1.00000
  Hf6 Hf 0.66668 0.66651 0.33747 1.00000
  Hf7 Hf 0.33332 0.33349 0.66253 1.00000
  Hf8 Hf 0.66684 0.66657 0.83747 1.00000
  Zr1 Zr 0.99990 0.00006 0.32832 1.00000
  Zr2 Zr 0.00006 0.99990 0.17168 1.00000
  Zr3 Zr 0.00010 0.99994 0.67168 1.00000
  Zr4 Zr 0.99994 0.00010 0.82832 1.00000
  Te1 Te 0.99988 0.34692 0.74992 1.00000
  Te2 Te 0.34677 0.65311 0.75009 1.00000
  Te3 Te 0.65329 0.99997 0.74997 1.00000
  Te4 Te 0.00012 0.65308 0.25008 1.00000
  Te5 Te 0.65323 0.34689 0.24991 1.00000
  Te6 Te 0.34671 0.00003 0.25003 1.00000
  Te7 Te 0.66299 0.00992 0.41681 1.00000
  Te8 Te 0.00955 0.32675 0.41703 1.00000
  Te9 Te 0.32695 0.66334 0.41695 1.00000
  Te10 Te 0.67292 0.99004 0.08321 1.00000
  Te11 Te 0.33637 0.67317 0.08299 1.00000
  Te12 Te 0.99030 0.33658 0.08302 1.00000
  Te13 Te 0.33701 0.99008 0.58319 1.00000
  Te14 Te 0.99045 0.67325 0.58297 1.00000
  Te15 Te 0.67305 0.33666 0.58305 1.00000
  Te16 Te 0.32708 0.00996 0.91679 1.00000
  Te17 Te 0.66363 0.32683 0.91701 1.00000
  Te18 Te 0.00970 0.66342 0.91698 1.00000

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