Ho2Er4Te9

Alexandria ALEX

Alex-ID: agm005643907 · 空间群: P-3c1 (#165)

Alexandria Database API

基础信息

化学式

Ho2Er4Te9

Alex-ID

agm005643907

元素数

位点数

空间群

P-3c1 (#165)

晶系

trigonal

体积

1,058.08

Å³

晶胞参数 a

7.6375

晶胞参数 b

7.6372

晶胞参数 c

20.9469

α 角

90.00

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

Ho2Er4Te9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

能量与稳定性

凸包上方能量

0.0477

eV/atom

形成能

-1.3468

eV/atom

校正后总能量

-151.7724

原始总能量

-151.7724

电子结构

间接带隙

1.2049

直接带隙

1.2767

费米能级态密度

-0.0027

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C9_141_spg2

分解产物

Ho2Te3 Er2Te3

计算时间

2023-06-17 00:38:25.607079

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: agm005643907).

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 agm005643907
data_agm005643907
_cell_length_a     7.63748
_cell_length_b     7.63723
_cell_length_c     20.94694
_cell_angle_alpha  89.99885
_cell_angle_beta   90.00350
_cell_angle_gamma  59.99614
_cell_volume       1058.08453
_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
  Ho1 Ho 0.99983 0.99996 0.34259 1.00000
  Ho2 Ho 0.99984 0.00000 0.15740 1.00000
  Ho3 Ho 0.00017 0.00004 0.65741 1.00000
  Ho4 Ho 0.00016 1.00000 0.84260 1.00000
  Er1 Er 0.33339 0.33335 0.99099 1.00000
  Er2 Er 0.33326 0.33336 0.49099 1.00000
  Er3 Er 0.66661 0.66665 0.00901 1.00000
  Er4 Er 0.33310 0.33334 0.17568 1.00000
  Er5 Er 0.66674 0.66664 0.50901 1.00000
  Er6 Er 0.66649 0.66660 0.32431 1.00000
  Er7 Er 0.33351 0.33340 0.67569 1.00000
  Er8 Er 0.66690 0.66666 0.82432 1.00000
  Te1 Te 0.00021 0.31566 0.75002 1.00000
  Te2 Te 0.31587 0.68440 0.75001 1.00000
  Te3 Te 0.68459 0.99999 0.75000 1.00000
  Te4 Te 0.99979 0.68434 0.24998 1.00000
  Te5 Te 0.68413 0.31560 0.24999 1.00000
  Te6 Te 0.31541 0.00001 0.25000 1.00000
  Te7 Te 0.66530 0.98155 0.41667 1.00000
  Te8 Te 0.98147 0.35290 0.41670 1.00000
  Te9 Te 0.35282 0.66565 0.41675 1.00000
  Te10 Te 0.64686 0.01840 0.08333 1.00000
  Te11 Te 0.33447 0.64702 0.08330 1.00000
  Te12 Te 0.01848 0.33432 0.08322 1.00000
  Te13 Te 0.33470 0.01845 0.58333 1.00000
  Te14 Te 0.01853 0.64710 0.58330 1.00000
  Te15 Te 0.64718 0.33435 0.58325 1.00000
  Te16 Te 0.35314 0.98160 0.91667 1.00000
  Te17 Te 0.66553 0.35298 0.91670 1.00000
  Te18 Te 0.98152 0.66568 0.91678 1.00000

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