Hf6GaC3

Alexandria ALEX

Alex-ID: agm003578752 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Hf6GaC3

Alex-ID

agm003578752

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

323.42

Å³

晶胞参数 a

3.3430

晶胞参数 b

10.5293

晶胞参数 c

10.2177

α 角

115.94

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf6GaC3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.1570

eV/atom

形成能

-0.6017

eV/atom

校正后总能量

-192.8763

原始总能量

-192.8763

电子结构

间接带隙

0.0000

直接带隙

0.0337

费米能级态密度

11.0323

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_337_spg11

分解产物

Hf3C2 Hf3GaC

计算时间

2022-03-28 04:51:35.534666

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: agm003578752).

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 agm003578752
data_agm003578752
_cell_length_a     3.34305
_cell_length_b     10.52930
_cell_length_c     10.21773
_cell_angle_alpha  115.94404
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.41729
_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 0.75000 0.43815 0.60205 1.00000
  Hf2 Hf 0.25000 0.56185 0.39795 1.00000
  Hf3 Hf 0.75000 0.92519 0.06724 1.00000
  Hf4 Hf 0.25000 0.07481 0.93276 1.00000
  Hf5 Hf 0.75000 0.38011 0.05728 1.00000
  Hf6 Hf 0.25000 0.61989 0.94272 1.00000
  Hf7 Hf 0.75000 0.70327 0.24503 1.00000
  Hf8 Hf 0.25000 0.29673 0.75497 1.00000
  Hf9 Hf 0.75000 0.11843 0.46897 1.00000
  Hf10 Hf 0.25000 0.88157 0.53103 1.00000
  Hf11 Hf 0.75000 0.77448 0.73129 1.00000
  Hf12 Hf 0.25000 0.22552 0.26871 1.00000
  Ga1 Ga 0.75000 0.07760 0.72480 1.00000
  Ga2 Ga 0.25000 0.92240 0.27520 1.00000
  C1 C 0.75000 0.45791 0.84471 1.00000
  C2 C 0.25000 0.54209 0.15529 1.00000
  C3 C 0.75000 0.72189 0.47578 1.00000
  C4 C 0.25000 0.27811 0.52422 1.00000
  C5 C 0.75000 0.15841 0.09737 1.00000
  C6 C 0.25000 0.84159 0.90263 1.00000

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