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Hf6H2C3

Alexandria ALEX

Alex-ID: agm006343371 · 空间群: C2/m (#12)

基础信息

化学式
Hf6H2C3
Alex-ID
agm006343371
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
147.93
ų
晶胞参数 a
5.7141
Å
晶胞参数 b
5.7141
Å
晶胞参数 c
5.5885
Å
α 角
79.71
°
β 角
79.71
°
γ 角
119.81
°

组成

元素组成(原子分数)
组成信息
化学式
Hf6H2C3
Hf
6.00 · 54.5%
H
2.00 · 18.2%
C
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.0869
eV/atom
形成能
-0.6856
eV/atom
校正后总能量
-101.4128
eV
原始总能量
-101.4128
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0710
eV
费米能级态密度
6.8624
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C6_649_spg12

分解产物

Hf2C Hf2H2C

计算时间

2024-02-23 18:12:56

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: agm006343371).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006343371
data_agm006343371
_cell_length_a     5.71407
_cell_length_b     5.71407
_cell_length_c     5.58852
_cell_angle_alpha  79.70648
_cell_angle_beta   79.70648
_cell_angle_gamma  119.80749
_cell_volume       147.93442
_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 0.41449 0.08343 0.76568 1.00000
  Hf2 Hf 0.74568 0.74568 0.76472 1.00000
  Hf3 Hf 0.08343 0.41449 0.76568 1.00000
  Hf4 Hf 0.25432 0.25432 0.23528 1.00000
  Hf5 Hf 0.58551 0.91657 0.23432 1.00000
  Hf6 Hf 0.91657 0.58551 0.23432 1.00000
  H1 H 0.16658 0.83342 0.50000 1.00000
  H2 H 0.83342 0.16658 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.33235 0.66765 0.00000 1.00000
  C3 C 0.66765 0.33235 0.00000 1.00000
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