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Hf6In3C2N

Alexandria ALEX

Alex-ID: agm045911511 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Hf6In3C2N
Alex-ID
agm045911511
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
210.24
ų
晶胞参数 a
5.7365
Å
晶胞参数 b
5.7365
Å
晶胞参数 c
7.6217
Å
α 角
82.80
°
β 角
97.20
°
γ 角
59.98
°

组成

元素组成（原子分数）
组成信息
化学式
Hf6In3C2N
Hf
6.00 · 50.0%
In
3.00 · 25.0%
C
2.00 · 16.7%
N
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0119
eV/atom
形成能
-0.8321
eV/atom
校正后总能量
-104.4145
eV
原始总能量
-104.4145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
2.8997
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

Hf2InN Hf2InC

计算时间

2024-12-05 00:07:47

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: agm045911511).

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 agm045911511
data_agm045911511
_cell_length_a     5.73655
_cell_length_b     5.73655
_cell_length_c     7.62173
_cell_angle_alpha  82.80117
_cell_angle_beta   97.19883
_cell_angle_gamma  59.98224
_cell_volume       210.23860
_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 0.38797 0.94506 0.16523 1.00000
  Hf2 Hf 0.27808 0.72192 0.83459 1.00000
  Hf3 Hf 0.61203 0.05494 0.83477 1.00000
  Hf4 Hf 0.05494 0.61203 0.16523 1.00000
  Hf5 Hf 0.72192 0.27808 0.16541 1.00000
  Hf6 Hf 0.94506 0.38797 0.83477 1.00000
  In1 In 0.16733 0.16733 0.50000 1.00000
  In2 In 0.83267 0.83267 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  C1 C 0.33334 0.33334 0.00000 1.00000
  C2 C 0.66666 0.66666 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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