Na2(HfS2)3

Alexandria ALEX

Alex-ID: agm005602833 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Na2(HfS2)3

Alex-ID

agm005602833

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

235.85

Å³

晶胞参数 a

6.2706

晶胞参数 b

6.2708

晶胞参数 c

7.2336

α 角

81.70

β 角

73.23

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Na2(HfS2)3

2.00 · 18.2%

3.00 · 27.3%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.8960

eV/atom

校正后总能量

-78.1192

原始总能量

-74.1385

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

4.9183

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_239_spg12

分解产物

Na2(HfS2)3

计算时间

2023-06-12 16:24:38.550310

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: agm005602833).

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

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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 agm005602833
data_agm005602833
_cell_length_a     6.27062
_cell_length_b     6.27081
_cell_length_c     7.23360
_cell_angle_alpha  81.70395
_cell_angle_beta   73.22675
_cell_angle_gamma  60.00099
_cell_volume       235.85338
_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
  Na1 Na 0.16678 0.66643 0.50000 1.00000
  Na2 Na 0.83322 0.33357 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.33333 0.33333 1.00000 1.00000
  Hf3 Hf 0.66667 0.66667 0.00000 1.00000
  S1 S 0.40574 0.66752 0.78258 1.00000
  S2 S 0.73813 1.00000 0.78280 1.00000
  S3 S 0.07326 0.33248 0.78258 1.00000
  S4 S 0.26187 0.00000 0.21720 1.00000
  S5 S 0.59426 0.33248 0.21742 1.00000
  S6 S 0.92674 0.66752 0.21742 1.00000

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