Cs5(HfTe3)2

Alexandria ALEX

Alex-ID: agm005673607 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs5(HfTe3)2

Alex-ID

agm005673607

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

1,405.54

Å³

晶胞参数 a

8.9303

晶胞参数 b

8.9303

晶胞参数 c

19.9244

α 角

79.39

β 角

79.39

γ 角

65.01

组成

元素组成（原子分数）

组成信息

化学式

Cs5(HfTe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0223

eV/atom

形成能

-1.0191

eV/atom

校正后总能量

-112.5741

原始总能量

-112.5741

电子结构

间接带隙

0.6680

直接带隙

0.7136

费米能级态密度

-0.5410

总磁矩

2.0012

μB

其他信息

原型 ID

A2B5C6_4_spg15

分解产物

Cs2HfTe3 Hf3Te2 Cs4HfTe4

计算时间

2023-06-21 18:54:10.715152

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: agm005673607).

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 agm005673607
data_agm005673607
_cell_length_a     8.93034
_cell_length_b     8.93034
_cell_length_c     19.92443
_cell_angle_alpha  79.39320
_cell_angle_beta   79.39321
_cell_angle_gamma  65.01232
_cell_volume       1405.53673
_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
  Cs1 Cs 0.68296 0.19991 0.99882 1.00000
  Cs2 Cs 0.80009 0.31704 0.50118 1.00000
  Cs3 Cs 0.31704 0.80009 0.00118 1.00000
  Cs4 Cs 0.19991 0.68296 0.49882 1.00000
  Cs5 Cs 0.74162 0.93696 0.72729 1.00000
  Cs6 Cs 0.06304 0.25838 0.77271 1.00000
  Cs7 Cs 0.25838 0.06304 0.27271 1.00000
  Cs8 Cs 0.93696 0.74162 0.22729 1.00000
  Cs9 Cs 0.37096 0.62904 0.75000 1.00000
  Cs10 Cs 0.62904 0.37096 0.25000 1.00000
  Hf1 Hf 0.37503 0.08323 0.56787 1.00000
  Hf2 Hf 0.91677 0.62497 0.93213 1.00000
  Hf3 Hf 0.62497 0.91677 0.43213 1.00000
  Hf4 Hf 0.08323 0.37503 0.06787 1.00000
  Te1 Te 0.11136 0.00856 0.62677 1.00000
  Te2 Te 0.99144 0.88864 0.87323 1.00000
  Te3 Te 0.88864 0.99144 0.37323 1.00000
  Te4 Te 0.00856 0.11136 0.12677 1.00000
  Te5 Te 0.40849 0.30577 0.63562 1.00000
  Te6 Te 0.69423 0.59151 0.86438 1.00000
  Te7 Te 0.59151 0.69423 0.36438 1.00000
  Te8 Te 0.30577 0.40849 0.13562 1.00000
  Te9 Te 0.66238 0.78253 0.57018 1.00000
  Te10 Te 0.21747 0.33762 0.92982 1.00000
  Te11 Te 0.33762 0.21747 0.42982 1.00000
  Te12 Te 0.78253 0.66238 0.07018 1.00000

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