Hf6C2S

Alexandria ALEX

Alex-ID: agm005757084 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Hf6C2S

Alex-ID

agm005757084

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

158.22

Å³

晶胞参数 a

3.3225

晶胞参数 b

6.6369

晶胞参数 c

7.4893

α 角

100.45

β 角

102.82

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf6C2S

6.00 · 66.7%

2.00 · 22.2%

1.00 · 11.1%

能量与稳定性

凸包上方能量

0.1268

eV/atom

形成能

-0.7749

eV/atom

校正后总能量

-89.2697

原始总能量

-88.6062

电子结构

间接带隙

0.0000

直接带隙

0.0451

费米能级态密度

6.9731

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_1923_spg12

分解产物

Hf2C Hf2CS Hf

计算时间

2023-07-06 14:17:55.330858

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: agm005757084).

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 agm005757084
data_agm005757084
_cell_length_a     3.32252
_cell_length_b     6.63690
_cell_length_c     7.48932
_cell_angle_alpha  100.45151
_cell_angle_beta   102.81577
_cell_angle_gamma  90.00000
_cell_volume       158.22333
_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 0.32644 0.89647 0.65288 1.00000
  Hf2 Hf 0.01170 0.28106 0.02339 1.00000
  Hf3 Hf 0.67176 0.57797 0.34352 1.00000
  Hf4 Hf 0.98830 0.71894 0.97661 1.00000
  Hf5 Hf 0.67356 0.10353 0.34712 1.00000
  Hf6 Hf 0.32824 0.42203 0.65648 1.00000
  C1 C 0.82972 0.66257 0.65945 1.00000
  C2 C 0.17028 0.33743 0.34055 1.00000
  S1 S 0.50000 0.00000 0.00000 1.00000

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